12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C36H24N3OP — CID 163414620

About 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 163414620) has the molecular formula C36H24N3OP and a molecular weight of 545.58 g/mol. Its IUPAC name is 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 163414620
• Molecular Formula: C36H24N3OP
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.17
• IUPAC Name: 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cnccc1-c1cccc2c3ccccc3c3nc4ccccc4n3c12
• InChI: InChI=1S/C36H24N3OP/c40-41(25-12-3-1-4-13-25,26-14-5-2-6-15-26)34-24-37-23-22-28(34)30-19-11-18-29-27-16-7-8-17-31(27)36-38-32-20-9-10-21-33(32)39(36)35(29)30/h1-24H
• InChIKey: ADIDJHSIPYBJDO-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	7.50
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 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 163414620) is 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is O=P(c1ccccc1)(c1ccccc1)c1cnccc1-c1cccc2c3ccccc3c3nc4ccccc4n3c12.

What is the InChIKey of 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is ADIDJHSIPYBJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N3OP/c40-41(25-12-3-1-4-13-25,26-14-5-2-6-15-26)34-24-37-23-22-28(34)30-19-11-18-29-27-16-7-8-17-31(27)36-38-32-20-9-10-21-33(32)39(36)35(29)30/h1-24H.

What are the key properties of 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 545.58 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-diphenylphosphoryl-4-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 163414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).