4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C41H27N2OP — CID 134309368

About 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 134309368) has the molecular formula C41H27N2OP and a molecular weight of 594.65 g/mol. Its IUPAC name is 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 134309368
• Molecular Formula: C41H27N2OP
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.19
• IUPAC Name: 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c12
• InChI: InChI=1S/C41H27N2OP/c44-45(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-24-12-14-28-13-11-20-32(40(28)39)29-25-26-33-34-19-7-9-22-37(34)43-38-23-10-8-21-36(38)42-41(43)35(33)27-29/h1-27H
• InChIKey: LEXYPAZZWUOITL-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	9.25
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 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 134309368) is 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c12.

What is the InChIKey of 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is LEXYPAZZWUOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N2OP/c44-45(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-24-12-14-28-13-11-20-32(40(28)39)29-25-26-33-34-19-7-9-22-37(34)43-38-23-10-8-21-36(38)42-41(43)35(33)27-29/h1-27H.

What are the key properties of 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 594.65 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 134309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).