11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

C37H25N2OP — CID 134336504

About 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 134336504) has the molecular formula C37H25N2OP and a molecular weight of 544.59 g/mol. Its IUPAC name is 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 134336504
• Molecular Formula: C37H25N2OP
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.17
• IUPAC Name: 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccccc3c3nc4ccc(-c5ccccc5)cc4n3c2c1
• InChI: InChI=1S/C37H25N2OP/c40-41(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-21-22-32-31-18-10-11-19-33(31)37-38-34-23-20-27(26-12-4-1-5-13-26)24-36(34)39(37)35(32)25-30/h1-25H
• InChIKey: CLIBTOQUDKXUBT-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	8.10
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 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 134336504) is 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccccc3c3nc4ccc(-c5ccccc5)cc4n3c2c1.

What is the InChIKey of 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The InChIKey is CLIBTOQUDKXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N2OP/c40-41(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-21-22-32-31-18-10-11-19-33(31)37-38-34-23-20-27(26-12-4-1-5-13-26)24-36(34)39(37)35(32)25-30/h1-25H.

What are the key properties of 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 544.59 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 134336504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).