9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C43H29N2OP — CID 129122683

About 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122683) has the molecular formula C43H29N2OP and a molecular weight of 620.69 g/mol. Its IUPAC name is 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122683
• Molecular Formula: C43H29N2OP
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.20
• IUPAC Name: 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccccc2)nc2ccccc24)c1
• InChI: InChI=1S/C43H29N2OP/c46-47(32-18-6-2-7-19-32,33-20-8-3-9-21-33)34-22-14-17-31(29-34)45-39-26-13-11-24-36(39)42-40(45)28-27-37-41(42)35-23-10-12-25-38(35)44-43(37)30-15-4-1-5-16-30/h1-29H
• InChIKey: AGWDKKYFESVFMO-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 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122683) is 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccccc2)nc2ccccc24)c1.

What is the InChIKey of 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

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

What are the key properties of 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-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 9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).