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

C39H25N3 — CID 123464650

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

N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (PubChem CID 123464650) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.

Molecular Properties

• Compound Name: N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
• PubChem CID: 123464650
• Molecular Formula: C39H25N3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1
• InChI: InChI=1S/C39H25N3/c1-40-30-18-22-33(23-19-30)41(32-20-15-28(16-21-32)27-9-4-2-5-10-27)35-25-26-37-39-34(35)24-17-29-11-8-14-36(38(29)39)42(37)31-12-6-3-7-13-31/h2-26H
• InChIKey: XQKLNPAARILFDH-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?

The IUPAC name of N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (CID 123464650) is N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.

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

The canonical SMILES for N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1.

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

The InChIKey is XQKLNPAARILFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-40-30-18-22-33(23-19-30)41(32-20-15-28(16-21-32)27-9-4-2-5-10-27)35-25-26-37-39-34(35)24-17-29-11-8-14-36(38(29)39)42(37)31-12-6-3-7-13-31/h2-26H.

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

N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine has a molecular weight of 535.65 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is sourced from PubChem (CID 123464650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).