CAS No.: 14727-71-0 — 4,5,9,10-Pyrenetetrone (芘-4,5,9,10-四酮)

1. Primary Information

English name:	4,5,9,10-Pyrenetetrone
CAS No.:	14727-71-0
Molecular formula:	C₁₆H₆O₄
Molecular weight:	262.22 g/mol
SMILES:	C1=CC2=C3C(=C1)C(=O)C(=O)C4=CC=CC(=C43)C(=O)C2=O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	97%	344	RT	in stock	-
Kehua Intelligence	250mg	97%	504	RT	in stock	-
Kehua Intelligence	1g	97%	1440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 29 0 0 0 0 0 0 0999 V2000 3.5660 1.3223 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -1.3223 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 1.3222 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -1.3224 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7351 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 1.4670 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.4670 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -1.4669 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 0.7503 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -0.7503 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 0.7503 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -0.7503 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 2.8678 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -2.8678 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.8679 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -2.8678 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5643 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5643 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 3.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -3.4291 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 3.4291 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -3.4290 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6504 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6503 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

pyrene-4,5,9,10-tetrone

4.2 InChI

InChI=1S/C16H6O4/c17-13-7-3-1-4-8-11(7)12-9(15(13)19)5-2-6-10(12)16(20)14(8)18/h1-6H

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)