N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

C52H34N2 — CID 126683185

About N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (PubChem CID 126683185) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• PubChem CID: 126683185
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4cccc(-n5c6cccc7ccc8cccc5c8c76)c4)c3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
• InChI: InChI=1S/C52H34N2/c1-2-10-35(11-3-1)36-26-28-43(29-27-36)53(46-30-31-48-42(34-46)25-22-37-12-4-5-19-47(37)48)44-17-6-15-40(32-44)41-16-7-18-45(33-41)54-49-20-8-13-38-23-24-39-14-9-21-50(54)52(39)51(38)49/h1-34H
• InChIKey: VUGQBIGMTUQXBV-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	14.48
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-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The IUPAC name of N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (CID 126683185) is N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc(-n5c6cccc7ccc8cccc5c8c76)c4)c3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.

What is the InChIKey of N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

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

What are the key properties of N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine has a molecular weight of 686.86 g/mol, XLogP of 14.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 126683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).