18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C41H27N2OP — CID 163753673

About 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 163753673) has the molecular formula C41H27N2OP and a molecular weight of 594.65 g/mol. Its IUPAC name is 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 163753673
• Molecular Formula: C41H27N2OP
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.19
• IUPAC Name: 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)nc2c4ccccc4c4ccccc4n32)c2ccccc12
• InChI: InChI=1S/C41H27N2OP/c44-45(29-13-3-1-4-14-29,30-15-5-2-6-16-30)40-26-24-31(32-17-7-9-20-35(32)40)28-23-25-39-37(27-28)42-41-36-21-10-8-18-33(36)34-19-11-12-22-38(34)43(39)41/h1-27H
• InChIKey: LSENFPQHSVVGBY-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 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 163753673) is 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)nc2c4ccccc4c4ccccc4n32)c2ccccc12.

What is the InChIKey of 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

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

What are the key properties of 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-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 18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 163753673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).