21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C50H34NOP — CID 129123984

About 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129123984) has the molecular formula C50H34NOP and a molecular weight of 695.80 g/mol. Its IUPAC name is 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129123984
• Molecular Formula: C50H34NOP
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.24
• IUPAC Name: 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H34NOP/c52-53(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-31-29-35(30-32-40)49-45-33-44-41-25-13-15-27-46(41)50(36-17-5-1-6-18-36,37-19-7-2-8-20-37)47(44)34-43(45)42-26-14-16-28-48(42)51-49/h1-34H
• InChIKey: RGFAMXOZGZRPCE-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129123984) is 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is RGFAMXOZGZRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34NOP/c52-53(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-31-29-35(30-32-40)49-45-33-44-41-25-13-15-27-46(41)50(36-17-5-1-6-18-36,37-19-7-2-8-20-37)47(44)34-43(45)42-26-14-16-28-48(42)51-49/h1-34H.

What are the key properties of 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 695.80 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-diphenylphosphorylphenyl)-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129123984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).