N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine

C52H34N2 — CID 177100472

About N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine

N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine (PubChem CID 177100472) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine.

Molecular Properties

• Compound Name: N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine
• PubChem CID: 177100472
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine
• SMILES: c1ccc(-c2cccc(N(c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)c2)cc1
• InChI: InChI=1S/C52H34N2/c1-2-12-35(13-3-1)39-15-10-16-41(32-39)53(42-17-11-18-43(34-42)54-49-22-8-6-20-47(49)48-21-7-9-23-50(48)54)44-30-31-46-40(33-44)29-28-38-27-26-37-25-24-36-14-4-5-19-45(36)51(37)52(38)46/h1-34H
• InChIKey: GOYBXMADECWGNR-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine?

The IUPAC name of N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine (CID 177100472) is N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine.

What is the SMILES notation for N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine?

The canonical SMILES for N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine is c1ccc(-c2cccc(N(c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)c2)cc1.

What is the InChIKey of N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine?

The InChIKey is GOYBXMADECWGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-2-12-35(13-3-1)39-15-10-16-41(32-39)53(42-17-11-18-43(34-42)54-49-22-8-6-20-47(49)48-21-7-9-23-50(48)54)44-30-31-46-40(33-44)29-28-38-27-26-37-25-24-36-14-4-5-19-45(36)51(37)52(38)46/h1-34H.

What are the key properties of N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine?

N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine has a molecular weight of 686.86 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine is sourced from PubChem (CID 177100472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).