6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole

C42H48N2 — CID 170144859

About 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole

6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole (PubChem CID 170144859) has the molecular formula C42H48N2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole.

Molecular Properties

• Compound Name: 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole
• PubChem CID: 170144859
• Molecular Formula: C42H48N2
• Molecular Weight: 580.86 g/mol
• Exact Mass: 580.38
• IUPAC Name: 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole
• SMILES: C1=CCCC(C2=C(N3C4=CCC(C5=CC6C7=CCCC=C7N([C@@H]7CC=CCC7)C6C=C5)CC4C4C=CC=CC43)CCCC2)=C1
• InChI: InChI=1S/C42H48N2/c1-3-13-29(14-4-1)33-17-7-10-20-38(33)44-40-22-12-9-19-35(40)37-28-31(24-26-42(37)44)30-23-25-41-36(27-30)34-18-8-11-21-39(34)43(41)32-15-5-2-6-16-32/h1-3,5,9,12-13,18-19,21-23,25-27,31-32,35-37,40-41H,4,6-8,10-11,14-17,20,24,28H2/t31?,32-,35?,36?,37?,40?,41?/m1/s1
• InChIKey: TZXNYXCSCLKDEZ-IMKPYPBZSA-N
• XLogP: 9.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.86
LogP ≤ 5	9.94
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 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole?

The IUPAC name of 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole (CID 170144859) is 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole.

What is the SMILES notation for 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole?

The canonical SMILES for 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole is C1=CCCC(C2=C(N3C4=CCC(C5=CC6C7=CCCC=C7N([C@@H]7CC=CCC7)C6C=C5)CC4C4C=CC=CC43)CCCC2)=C1.

What is the InChIKey of 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole?

The InChIKey is TZXNYXCSCLKDEZ-IMKPYPBZSA-N. The full InChI is InChI=1S/C42H48N2/c1-3-13-29(14-4-1)33-17-7-10-20-38(33)44-40-22-12-9-19-35(40)37-28-31(24-26-42(37)44)30-23-25-41-36(27-30)34-18-8-11-21-39(34)43(41)32-15-5-2-6-16-32/h1-3,5,9,12-13,18-19,21-23,25-27,31-32,35-37,40-41H,4,6-8,10-11,14-17,20,24,28H2/t31?,32-,35?,36?,37?,40?,41?/m1/s1.

What are the key properties of 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole?

6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole has a molecular weight of 580.86 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 170144859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).