13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C50H36NOP — CID 87159708

About 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 87159708) has the molecular formula C50H36NOP and a molecular weight of 697.82 g/mol. Its IUPAC name is 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 87159708
• Molecular Formula: C50H36NOP
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.25
• IUPAC Name: 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: Cc1ccc(-c2ccc(C3(c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C50H36NOP/c1-35-23-25-36(26-24-35)37-27-29-38(30-28-37)50(39-31-33-42(34-32-39)53(52,40-13-4-2-5-14-40)41-15-6-3-7-16-41)45-19-9-11-22-48(45)51-47-21-10-8-17-43(47)44-18-12-20-46(50)49(44)51/h2-34H,1H3
• InChIKey: XJZCGADRVIQSEY-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 22.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 87159708) is 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is Cc1ccc(-c2ccc(C3(c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.

What is the InChIKey of 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is XJZCGADRVIQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36NOP/c1-35-23-25-36(26-24-35)37-27-29-38(30-28-37)50(39-31-33-42(34-32-39)53(52,40-13-4-2-5-14-40)41-15-6-3-7-16-41)45-19-9-11-22-48(45)51-47-21-10-8-17-43(47)44-18-12-20-46(50)49(44)51/h2-34H,1H3.

What are the key properties of 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 697.82 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-diphenylphosphorylphenyl)-13-[4-(4-methylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 87159708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).