19-[phenanthren-2-yl(phenyl)phosphoryl]-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

C39H25N2OP — CID 134336398

About 19-[phenanthren-2-yl(phenyl)phosphoryl]-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

19-[phenanthren-2-yl(phenyl)phosphoryl]-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 134336398) has the molecular formula C39H25N2OP and a molecular weight of 568.62 g/mol. Its IUPAC name is 19-[phenanthren-2-yl(phenyl)phosphoryl]-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: 19-[phenanthren-2-yl(phenyl)phosphoryl]-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: 134336398
• Molecular Formula: C39H25N2OP
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.17
• IUPAC Name: 19-[phenanthren-2-yl(phenyl)phosphoryl]-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)(c1ccc2c(ccc3ccccc32)c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21
• InChI: InChI=1S/C39H25N2OP/c42-43(28-12-2-1-3-13-28,29-23-24-31-27(25-29)22-21-26-11-4-5-14-30(26)31)37-20-10-19-36-38(37)40-39-34-17-7-6-15-32(34)33-16-8-9-18-35(33)41(36)39/h1-25H
• InChIKey: AYFYQGZTXZTDFH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	8.74
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 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 134336398) is 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 19-[phenanthren-2-yl(phenyl)phosphoryl]-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)(c1ccc2c(ccc3ccccc32)c1)c1cccc2c1nc1c3ccccc3c3ccccc3n21.

What is the InChIKey of 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 AYFYQGZTXZTDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2OP/c42-43(28-12-2-1-3-13-28,29-23-24-31-27(25-29)22-21-26-11-4-5-14-30(26)31)37-20-10-19-36-38(37)40-39-34-17-7-6-15-32(34)33-16-8-9-18-35(33)41(36)39/h1-25H.

What are the key properties of 19-[phenanthren-2-yl(phenyl)phosphoryl]-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?

19-[phenanthren-2-yl(phenyl)phosphoryl]-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 568.62 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[phenanthren-2-yl(phenyl)phosphoryl]-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 134336398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).