4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine

C56H39N3 — CID 90132616

About 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine

4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine (PubChem CID 90132616) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine.

Molecular Properties

• Compound Name: 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine
• PubChem CID: 90132616
• Molecular Formula: C56H39N3
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.31
• IUPAC Name: 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c5c3ccc3c(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc(c35)n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H39N3/c1-6-16-40(17-7-1)42-26-30-47(31-27-42)57(44-20-10-3-11-21-44)51-36-38-53-55-49(51)34-35-50-52(37-39-54(56(50)55)59(53)46-24-14-5-15-25-46)58(45-22-12-4-13-23-45)48-32-28-43(29-33-48)41-18-8-2-9-19-41/h1-39H
• InChIKey: BPTJRYPZFHXWGY-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine?

The IUPAC name of 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine (CID 90132616) is 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine.

What is the SMILES notation for 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine?

The canonical SMILES for 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c5c3ccc3c(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc(c35)n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine?

The InChIKey is BPTJRYPZFHXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-6-16-40(17-7-1)42-26-30-47(31-27-42)57(44-20-10-3-11-21-44)51-36-38-53-55-49(51)34-35-50-52(37-39-54(56(50)55)59(53)46-24-14-5-15-25-46)58(45-22-12-4-13-23-45)48-32-28-43(29-33-48)41-18-8-2-9-19-41/h1-39H.

What are the key properties of 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine?

4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine has a molecular weight of 753.95 g/mol, XLogP of 15.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine is sourced from PubChem (CID 90132616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).