8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C38H26N3OP — CID 130393588

About 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130393588) has the molecular formula C38H26N3OP and a molecular weight of 571.62 g/mol. Its IUPAC name is 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130393588
• Molecular Formula: C38H26N3OP
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)c1
• InChI: InChI=1S/C38H26N3OP/c42-43(30-16-3-1-4-17-30,31-18-5-2-6-19-31)32-20-12-14-28(26-32)27-13-11-15-29(25-27)36-33-21-7-8-22-34(33)37-38(40-36)41-24-10-9-23-35(41)39-37/h1-26H
• InChIKey: NQCKLOLSWJSDGD-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393588) is 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(-c3nc4c(nc5ccccn54)c4ccccc34)c2)c1.

What is the InChIKey of 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is NQCKLOLSWJSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N3OP/c42-43(30-16-3-1-4-17-30,31-18-5-2-6-19-31)32-20-12-14-28(26-32)27-13-11-15-29(25-27)36-33-21-7-8-22-34(33)37-38(40-36)41-24-10-9-23-35(41)39-37/h1-26H.

What are the key properties of 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 571.62 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(3-diphenylphosphorylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130393588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).