17-(10-diphenylphosphorylphenanthren-9-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

C45H29N2OP — CID 134309388

About 17-(10-diphenylphosphorylphenanthren-9-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

17-(10-diphenylphosphorylphenanthren-9-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 134309388) has the molecular formula C45H29N2OP and a molecular weight of 644.71 g/mol. Its IUPAC name is 17-(10-diphenylphosphorylphenanthren-9-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: 17-(10-diphenylphosphorylphenanthren-9-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: 134309388
• Molecular Formula: C45H29N2OP
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.20
• IUPAC Name: 17-(10-diphenylphosphorylphenanthren-9-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)c1c(-c2ccc3nc4c5ccccc5c5ccccc5n4c3c2)c2ccccc2c2ccccc12
• InChI: InChI=1S/C45H29N2OP/c48-49(31-15-3-1-4-16-31,32-17-5-2-6-18-32)44-38-24-11-8-20-34(38)33-19-7-10-23-37(33)43(44)30-27-28-40-42(29-30)47-41-26-14-13-22-36(41)35-21-9-12-25-39(35)45(47)46-40/h1-29H
• InChIKey: HSHLFUNWGAXTKO-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	10.41
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 17-(10-diphenylphosphorylphenanthren-9-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 17-(10-diphenylphosphorylphenanthren-9-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 134309388) is 17-(10-diphenylphosphorylphenanthren-9-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 17-(10-diphenylphosphorylphenanthren-9-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 17-(10-diphenylphosphorylphenanthren-9-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)c1c(-c2ccc3nc4c5ccccc5c5ccccc5n4c3c2)c2ccccc2c2ccccc12.

What is the InChIKey of 17-(10-diphenylphosphorylphenanthren-9-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 HSHLFUNWGAXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N2OP/c48-49(31-15-3-1-4-16-31,32-17-5-2-6-18-32)44-38-24-11-8-20-34(38)33-19-7-10-23-37(33)43(44)30-27-28-40-42(29-30)47-41-26-14-13-22-36(41)35-21-9-12-25-39(35)45(47)46-40/h1-29H.

What are the key properties of 17-(10-diphenylphosphorylphenanthren-9-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?

17-(10-diphenylphosphorylphenanthren-9-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 644.71 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(10-diphenylphosphorylphenanthren-9-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 134309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).