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-phenylnaphthalen-1-amine

C36H24N2 — CID 90128459

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-phenylnaphthalen-1-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-phenylnaphthalen-1-amine (PubChem CID 90128459) has the molecular formula C36H24N2 and a molecular weight of 484.60 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-phenylnaphthalen-1-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-phenylnaphthalen-1-amine
• PubChem CID: 90128459
• Molecular Formula: C36H24N2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• 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-phenylnaphthalen-1-amine
• SMILES: c1ccc(N(c2ccc(-n3c4cccc5ccc6cccc3c6c54)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C36H24N2/c1-2-13-28(14-3-1)37(32-16-6-10-25-9-4-5-15-31(25)32)29-21-23-30(24-22-29)38-33-17-7-11-26-19-20-27-12-8-18-34(38)36(27)35(26)33/h1-24H
• InChIKey: VSJBZKSFWORSRX-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	10.00
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-phenylnaphthalen-1-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-phenylnaphthalen-1-amine (CID 90128459) 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-phenylnaphthalen-1-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-phenylnaphthalen-1-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-phenylnaphthalen-1-amine is c1ccc(N(c2ccc(-n3c4cccc5ccc6cccc3c6c54)cc2)c2cccc3ccccc23)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-phenylnaphthalen-1-amine?

The InChIKey is VSJBZKSFWORSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2/c1-2-13-28(14-3-1)37(32-16-6-10-25-9-4-5-15-31(25)32)29-21-23-30(24-22-29)38-33-17-7-11-26-19-20-27-12-8-18-34(38)36(27)35(26)33/h1-24H.

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-phenylnaphthalen-1-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-phenylnaphthalen-1-amine has a molecular weight of 484.60 g/mol, XLogP of 10.00, 4 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-phenylnaphthalen-1-amine is sourced from PubChem (CID 90128459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).