N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine

C42H51FN2 — CID 89531102

About N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine

N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine (PubChem CID 89531102) has the molecular formula C42H51FN2 and a molecular weight of 602.90 g/mol. Its IUPAC name is N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine.

Molecular Properties

• Compound Name: N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine
• PubChem CID: 89531102
• Molecular Formula: C42H51FN2
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.40
• IUPAC Name: N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine
• SMILES: CC(C1=C(C2C=CC=CC2CC1)C3CCC(=CC3)N4C5CC=CCC5C6C4=CC=CC6NC7CCC=C(C7)C8=CCCC=C8)F
• InChI: InChI=1S/C42H51FN2/c1-28(43)35-26-23-30-13-5-6-16-36(30)41(35)31-21-24-34(25-22-31)45-39-19-8-7-17-37(39)42-38(18-10-20-40(42)45)44-33-15-9-14-32(27-33)29-11-3-2-4-12-29/h3,5-8,10-14,16,18,20,24,28,30-31,33,36-39,42,44H,2,4,9,15,17,19,21-23,25-27H2,1H3
• InChIKey: CVAGLHFXHWHFAQ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 15.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: 1480

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine?

The IUPAC name of N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine (CID 89531102) is N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine.

What is the SMILES notation for N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine?

The canonical SMILES for N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine is CC(C1=C(C2C=CC=CC2CC1)C3CCC(=CC3)N4C5CC=CCC5C6C4=CC=CC6NC7CCC=C(C7)C8=CCCC=C8)F.

What is the InChIKey of N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine?

The InChIKey is CVAGLHFXHWHFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN2/c1-28(43)35-26-23-30-13-5-6-16-36(30)41(35)31-21-24-34(25-22-31)45-39-19-8-7-17-37(39)42-38(18-10-20-40(42)45)44-33-15-9-14-32(27-33)29-11-3-2-4-12-29/h3,5-8,10-14,16,18,20,24,28,30-31,33,36-39,42,44H,2,4,9,15,17,19,21-23,25-27H2,1H3.

What are the key properties of N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine?

N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine has a molecular weight of 602.90 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine is sourced from PubChem (CID 89531102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).