N-(4-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-5-amine

C52H34N2 — CID 177100543

About N-(4-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-5-amine

N-(4-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-5-amine (PubChem CID 177100543) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is N-(4-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-5-amine.

Molecular Properties

• Compound Name: N-(4-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-5-amine
• PubChem CID: 177100543
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: N-(4-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-5-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3)c2)cc1
• InChI: InChI=1S/C52H34N2/c1-2-11-35(12-3-1)40-14-10-15-43(33-40)53(41-29-31-42(32-30-41)54-49-19-8-6-17-46(49)47-18-7-9-20-50(47)54)44-28-27-37-22-24-39-26-25-38-23-21-36-13-4-5-16-45(36)51(38)52(39)48(37)34-44/h1-34H
• InChIKey: LYWWTGXPOKHYQB-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-(4-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-5-amine?

The IUPAC name of N-(4-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-5-amine (CID 177100543) is N-(4-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-5-amine.

What is the SMILES notation for N-(4-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-5-amine?

The canonical SMILES for N-(4-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-5-amine is c1ccc(-c2cccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3)c2)cc1.

What is the InChIKey of N-(4-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-5-amine?

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

What are the key properties of N-(4-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-5-amine?

N-(4-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-5-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-(4-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-5-amine is sourced from PubChem (CID 177100543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).