7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C53H35N2OP — CID 164723835

About 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 164723835) has the molecular formula C53H35N2OP and a molecular weight of 746.85 g/mol. Its IUPAC name is 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• PubChem CID: 164723835
• Molecular Formula: C53H35N2OP
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.25
• IUPAC Name: 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c4c5c(-c6ccc7ccccc7c6)nc6ccccc6c5ccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C53H35N2OP/c56-57(41-19-6-2-7-20-41,42-21-8-3-9-22-42)43-31-29-37(30-32-43)44-24-14-25-47-50-49(55(53(44)47)40-17-4-1-5-18-40)34-33-46-45-23-12-13-26-48(45)54-52(51(46)50)39-28-27-36-15-10-11-16-38(36)35-39/h1-35H
• InChIKey: AUJVEBQOFRLSSD-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	12.61
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 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The IUPAC name of 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 164723835) is 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

What is the SMILES notation for 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The canonical SMILES for 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c4c5c(-c6ccc7ccccc7c6)nc6ccccc6c5ccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The InChIKey is AUJVEBQOFRLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N2OP/c56-57(41-19-6-2-7-20-41,42-21-8-3-9-22-42)43-31-29-37(30-32-43)44-24-14-25-47-50-49(55(53(44)47)40-17-4-1-5-18-40)34-33-46-45-23-12-13-26-48(45)54-52(51(46)50)39-28-27-36-15-10-11-16-38(36)35-39/h1-35H.

What are the key properties of 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 746.85 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 164723835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).