2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C43H28NO2P — CID 155246791

About 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246791) has the molecular formula C43H28NO2P and a molecular weight of 621.68 g/mol. Its IUPAC name is 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246791
• Molecular Formula: C43H28NO2P
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3c(cc4c(-c5ccccc5)nc5ccccc5c24)oc2ccccc23)cc1
• InChI: InChI=1S/C43H28NO2P/c45-47(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-29(25-27-33)40-41-34-20-10-12-22-37(34)44-43(30-14-4-1-5-15-30)36(41)28-39-42(40)35-21-11-13-23-38(35)46-39/h1-28H
• InChIKey: HAWVKKSTEKBTOT-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	10.26
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 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246791) is 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3c(cc4c(-c5ccccc5)nc5ccccc5c24)oc2ccccc23)cc1.

What is the InChIKey of 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is HAWVKKSTEKBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28NO2P/c45-47(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-29(25-27-33)40-41-34-20-10-12-22-37(34)44-43(30-14-4-1-5-15-30)36(41)28-39-42(40)35-21-11-13-23-38(35)46-39/h1-28H.

What are the key properties of 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 621.68 g/mol, XLogP of 10.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).