5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C44H28N3OP — CID 163535460

About 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 163535460) has the molecular formula C44H28N3OP and a molecular weight of 645.70 g/mol. Its IUPAC name is 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 163535460
• Molecular Formula: C44H28N3OP
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.20
• IUPAC Name: 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1c(-c2ccc3c(c2)c2cccnc2n2c4ccccc4nc32)c2ccccc2c2ccccc12
• InChI: InChI=1S/C44H28N3OP/c48-49(30-14-3-1-4-15-30,31-16-5-2-6-17-31)42-35-21-10-8-19-33(35)32-18-7-9-20-34(32)41(42)29-25-26-37-38(28-29)36-22-13-27-45-43(36)47-40-24-12-11-23-39(40)46-44(37)47/h1-28H
• InChIKey: DWOPAAZQFHIKGE-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	9.80
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 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 163535460) is 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is O=P(c1ccccc1)(c1ccccc1)c1c(-c2ccc3c(c2)c2cccnc2n2c4ccccc4nc32)c2ccccc2c2ccccc12.

What is the InChIKey of 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is DWOPAAZQFHIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N3OP/c48-49(30-14-3-1-4-15-30,31-16-5-2-6-17-31)42-35-21-10-8-19-33(35)32-18-7-9-20-34(32)41(42)29-25-26-37-38(28-29)36-22-13-27-45-43(36)47-40-24-12-11-23-39(40)46-44(37)47/h1-28H.

What are the key properties of 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 645.70 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 163535460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).