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

C40H26N3OP — CID 163991469

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

4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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 163991469) has the molecular formula C40H26N3OP and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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: 163991469
• Molecular Formula: C40H26N3OP
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.18
• IUPAC Name: 4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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)c1ccc2ccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4n3)cc2c1
• InChI: InChI=1S/C40H26N3OP/c44-45(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-22-21-27-19-20-28(25-29(27)26-32)35-24-23-34-33-15-7-9-17-37(33)43-38-18-10-8-16-36(38)42-40(43)39(34)41-35/h1-26H
• InChIKey: UAZMTFUYNUVNSO-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 163991469) is 4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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)c1ccc2ccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4n3)cc2c1.

What is the InChIKey of 4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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 UAZMTFUYNUVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3OP/c44-45(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-22-21-27-19-20-28(25-29(27)26-32)35-24-23-34-33-15-7-9-17-37(33)43-38-18-10-8-16-36(38)42-40(43)39(34)41-35/h1-26H.

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

4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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 595.64 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[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 163991469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).