2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine

C57H41N5 — CID 59211462

About 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine

2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine (PubChem CID 59211462) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine
• PubChem CID: 59211462
• Molecular Formula: C57H41N5
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.34
• IUPAC Name: 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4nc5c(N(c6ccccc6)c6ccccc6)c6ccccc6c(N(c6ccccc6)c6ccccc6)c5n4c3)cc2)cc1
• InChI: InChI=1S/C57H41N5/c1-7-21-44(22-8-1)60(45-23-9-2-10-24-45)50-38-35-42(36-39-50)43-37-40-53-58-54-55(61(46-25-11-3-12-26-46)47-27-13-4-14-28-47)51-33-19-20-34-52(51)56(57(54)59(53)41-43)62(48-29-15-5-16-30-48)49-31-17-6-18-32-49/h1-41H
• InChIKey: MYDJDAGRSRADGE-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 27.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine?

The IUPAC name of 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine (CID 59211462) is 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine.

What is the SMILES notation for 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine?

The canonical SMILES for 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4nc5c(N(c6ccccc6)c6ccccc6)c6ccccc6c(N(c6ccccc6)c6ccccc6)c5n4c3)cc2)cc1.

What is the InChIKey of 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine?

The InChIKey is MYDJDAGRSRADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c1-7-21-44(22-8-1)60(45-23-9-2-10-24-45)50-38-35-42(36-39-50)43-37-40-53-58-54-55(61(46-25-11-3-12-26-46)47-27-13-4-14-28-47)51-33-19-20-34-52(51)56(57(54)59(53)41-43)62(48-29-15-5-16-30-48)49-31-17-6-18-32-49/h1-41H.

What are the key properties of 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine?

2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine has a molecular weight of 795.99 g/mol, XLogP of 15.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,9-N,9-N-tetraphenyl-13-[4-(N-phenylanilino)phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene-2,9-diamine is sourced from PubChem (CID 59211462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).