14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C43H29N2OP — CID 129123212

About 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123212) has the molecular formula C43H29N2OP and a molecular weight of 620.69 g/mol. Its IUPAC name is 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123212
• Molecular Formula: C43H29N2OP
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.20
• IUPAC Name: 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C43H29N2OP/c46-47(32-16-6-2-7-17-32,33-18-8-3-9-19-33)34-26-24-30(25-27-34)42-38-29-28-36-35-20-11-13-23-40(35)45(31-14-4-1-5-15-31)43(36)41(38)37-21-10-12-22-39(37)44-42/h1-29H
• InChIKey: IXCTVMNYSDHOTM-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123212) is 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is IXCTVMNYSDHOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N2OP/c46-47(32-16-6-2-7-17-32,33-18-8-3-9-19-33)34-26-24-30(25-27-34)42-38-29-28-36-35-20-11-13-23-40(35)45(31-14-4-1-5-15-31)43(36)41(38)37-21-10-12-22-39(37)44-42/h1-29H.

What are the key properties of 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 620.69 g/mol, XLogP of 9.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).