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

C46H30N2 — CID 90128470

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

N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (PubChem CID 90128470) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
• PubChem CID: 90128470
• Molecular Formula: C46H30N2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.24
• IUPAC Name: N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-n4c5cccc6ccc7cccc4c7c65)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C46H30N2/c1-2-10-31(11-3-1)32-22-24-36(25-23-32)47(44-30-35-12-4-5-15-39(35)40-16-6-7-17-41(40)44)37-26-28-38(29-27-37)48-42-18-8-13-33-20-21-34-14-9-19-43(48)46(34)45(33)42/h1-30H
• InChIKey: SIYADUFVJLPKQP-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	12.82
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-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?

The IUPAC name of N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (CID 90128470) is N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.

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

The canonical SMILES for N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is c1ccc(-c2ccc(N(c3ccc(-n4c5cccc6ccc7cccc4c7c65)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1.

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

The InChIKey is SIYADUFVJLPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c1-2-10-31(11-3-1)32-22-24-36(25-23-32)47(44-30-35-12-4-5-15-39(35)40-16-6-7-17-41(40)44)37-26-28-38(29-27-37)48-42-18-8-13-33-20-21-34-14-9-19-43(48)46(34)45(33)42/h1-30H.

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

N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine has a molecular weight of 610.76 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 90128470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).