9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

C60H64N2 — CID 167154564

About 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (PubChem CID 167154564) has the molecular formula C60H64N2 and a molecular weight of 813.19 g/mol. Its IUPAC name is 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.

Molecular Properties

• Compound Name: 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
• PubChem CID: 167154564
• Molecular Formula: C60H64N2
• Molecular Weight: 813.19 g/mol
• Exact Mass: 812.51
• IUPAC Name: 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
• SMILES: C1=CCC(C2C=C(c3ccccc3)C=C(C3=CCC(N4C5=C(CCCC5)C5CCC(C6C=CC7=C(C6)N(C6C=C(C8=CCCC=C8)C=CC6)C6C=CCCC76)=CC54)C=C3)C2)C=C1
• InChI: InChI=1S/C60H64N2/c1-4-15-41(16-5-1)45-21-14-22-52(38-45)62-58-26-13-11-24-54(58)56-34-30-47(40-60(56)62)46-29-33-55-53-23-10-12-25-57(53)61(59(55)39-46)51-31-27-44(28-32-51)50-36-48(42-17-6-2-7-18-42)35-49(37-50)43-19-8-3-9-20-43/h2-4,6-9,13-19,21,26-28,30-31,34-36,38-39,43,47,49,51-52,54-55,58-59H,1,5,10-12,20,22-25,29,32-33,37,40H2
• InChIKey: VZSVDKFMNHCJCV-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.19
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?

The IUPAC name of 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (CID 167154564) is 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.

What is the SMILES notation for 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?

The canonical SMILES for 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is C1=CCC(C2C=C(c3ccccc3)C=C(C3=CCC(N4C5=C(CCCC5)C5CCC(C6C=CC7=C(C6)N(C6C=C(C8=CCCC=C8)C=CC6)C6C=CCCC76)=CC54)C=C3)C2)C=C1.

What is the InChIKey of 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?

The InChIKey is VZSVDKFMNHCJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2/c1-4-15-41(16-5-1)45-21-14-22-52(38-45)62-58-26-13-11-24-54(58)56-34-30-47(40-60(56)62)46-29-33-55-53-23-10-12-25-57(53)61(59(55)39-46)51-31-27-44(28-32-51)50-36-48(42-17-6-2-7-18-42)35-49(37-50)43-19-8-3-9-20-43/h2-4,6-9,13-19,21,26-28,30-31,34-36,38-39,43,47,49,51-52,54-55,58-59H,1,5,10-12,20,22-25,29,32-33,37,40H2.

What are the key properties of 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?

9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole has a molecular weight of 813.19 g/mol, XLogP of 14.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is sourced from PubChem (CID 167154564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).