CAS No.: 1460-59-9 — Dibenzocycloocta-1,5-diene ([2.2]Orthocyclophane)

1. Primary Information

English name:	Dibenzocycloocta-1,5-diene
CAS No.:	1460-59-9
Molecular formula:	C₁₆H₁₆
Molecular weight:	208.30 g/mol
SMILES:	C1CC2=CC=CC=C2CCC3=CC=CC=C31
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	95%	640	-20℃	in stock	-
Kehua Intelligence	10mg	95%	960	-20℃	in stock	-
Kehua Intelligence	25mg	95%	2176	-20℃	in stock	-
Kehua Intelligence	50mg	95%	4160	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 0.4874 1.5175 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 1.5174 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -1.5180 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.5181 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.7045 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.7043 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -0.7045 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -0.7046 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 1.3882 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 1.3882 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -1.3880 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.3879 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -0.6942 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 0.6949 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 0.6947 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -0.6943 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.1788 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 2.5561 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.1785 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 2.5561 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -2.5566 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -1.1796 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -2.5568 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -1.1799 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 2.4757 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 2.4758 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.4755 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -2.4754 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -1.2391 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 1.2402 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 1.2398 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -1.2394 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene

4.2 InChI

InChI=1S/C16H16/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1/h1-8H,9-12H2

4.3 InChIKey

PCQPMHABIFETBJ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC2=CC=CC=C2CCC3=CC=CC=C31

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)