CAS No.: 939981-35-8 — (4R,5S)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole (2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diMethyl-4,5-dihydro-1H-iMidazole)

1. Primary Information

English name:	(4R,5S)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
CAS No.:	939981-35-8
Molecular formula:	C₂₉H₃₂Cl₂N₂O
Molecular weight:	495.5 g/mol
SMILES:	CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2)(C)C3=CC=C(C=C3)Cl)(C)C4=CC=C(C=C4)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	2800	RT	in stock	-
Kehua Intelligence	1g	98%	10480	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 66 69 0 1 0 0 0 0 0999 V2000 -4.1771 4.1359 -1.7400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0291 -2.4996 -2.5445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 1.8111 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 0.3048 1.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -1.6541 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.0750 1.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3728 -1.4307 1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0415 1.1084 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 0.2094 3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.7002 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.6598 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -2.5122 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 -0.5872 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 1.2999 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 1.8529 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -1.5276 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -2.1200 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 0.6435 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 -0.4441 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -1.7711 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -0.4937 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 0.6901 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 2.2356 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 2.7888 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -1.7244 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -1.7740 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.3667 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 2.9801 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -2.1937 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 -1.1339 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 0.9908 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1775 -1.1720 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 2.7089 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 3.9298 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 1.1599 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 1.2389 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -0.0941 3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -0.4010 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -2.4351 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -3.5188 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 -2.4536 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 0.7385 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.7341 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -1.2085 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -2.2661 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -2.7411 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 1.6617 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 2.3745 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 3.3601 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -2.6613 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 -1.6363 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -2.6931 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -0.6564 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -2.1956 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 -1.0734 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 1.5432 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 1.5724 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 0.9442 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -2.2350 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -0.7230 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 -1.1110 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 3.0302 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 2.2103 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 3.6461 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 4.4498 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 4.6248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 24 2 0 0 0 0 15 43 1 0 0 0 0 16 26 1 0 0 0 0 16 44 1 0 0 0 0 17 27 2 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazole

4.2 InChI

InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+

4.3 InChIKey

OOVOROVEJRZNDO-ISILISOKSA-N

4.4 Canonical SMILES

CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2)(C)C3=CC=C(C=C3)Cl)(C)C4=CC=C(C=C4)Cl

4.5 Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@]([C@](N2)(C)C3=CC=C(C=C3)Cl)(C)C4=CC=C(C=C4)Cl

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)