2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine

C51H38N4 — CID 71220504

About 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine

2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine (PubChem CID 71220504) has the molecular formula C51H38N4 and a molecular weight of 706.89 g/mol. Its IUPAC name is 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine.

Molecular Properties

• Compound Name: 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine
• PubChem CID: 71220504
• Molecular Formula: C51H38N4
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.31
• IUPAC Name: 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine
• SMILES: C1=CC2Nc3c(c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccccc4c3N(c3ccccc3)c3ccc(-c4ccccc4)cc3)N2C=C1
• InChI: InChI=1S/C51H38N4/c1-5-17-37(18-6-1)39-28-32-43(33-29-39)54(41-21-9-3-10-22-41)49-45-25-13-14-26-46(45)50(51-48(49)52-47-27-15-16-36-53(47)51)55(42-23-11-4-12-24-42)44-34-30-40(31-35-44)38-19-7-2-8-20-38/h1-36,47,52H
• InChIKey: KXFRCMCFUZRJMY-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine?

The IUPAC name of 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine (CID 71220504) is 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine.

What is the SMILES notation for 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine?

The canonical SMILES for 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine is C1=CC2Nc3c(c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccccc4c3N(c3ccccc3)c3ccc(-c4ccccc4)cc3)N2C=C1.

What is the InChIKey of 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine?

The InChIKey is KXFRCMCFUZRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N4/c1-5-17-37(18-6-1)39-28-32-43(33-29-39)54(41-21-9-3-10-22-41)49-45-25-13-14-26-46(45)50(51-48(49)52-47-27-15-16-36-53(47)51)55(42-23-11-4-12-24-42)44-34-30-40(31-35-44)38-19-7-2-8-20-38/h1-36,47,52H.

What are the key properties of 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine?

2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine has a molecular weight of 706.89 g/mol, XLogP of 13.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14-heptaene-2,9-diamine is sourced from PubChem (CID 71220504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).