10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine

C58H39N4OP — CID 146548847

About 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine

10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine (PubChem CID 146548847) has the molecular formula C58H39N4OP and a molecular weight of 838.95 g/mol. Its IUPAC name is 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine.

Molecular Properties

• Compound Name: 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
• PubChem CID: 146548847
• Molecular Formula: C58H39N4OP
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.29
• IUPAC Name: 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c(-c7ccccc7)nc7ccccc7c56)cc4)c3)n2)cc1
• InChI: InChI=1S/C58H39N4OP/c63-64(47-23-9-3-10-24-47,48-25-11-4-12-26-48)49-37-35-44(36-38-49)57-60-56(43-19-7-2-8-20-43)61-58(62-57)46-22-15-21-45(39-46)40-31-33-41(34-32-40)50-28-16-29-52-54(50)51-27-13-14-30-53(51)59-55(52)42-17-5-1-6-18-42/h1-39H
• InChIKey: ZGMOBWWRHYXJET-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 68.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine?

The IUPAC name of 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine (CID 146548847) is 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine.

What is the SMILES notation for 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine?

The canonical SMILES for 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c(-c7ccccc7)nc7ccccc7c56)cc4)c3)n2)cc1.

What is the InChIKey of 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine?

The InChIKey is ZGMOBWWRHYXJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N4OP/c63-64(47-23-9-3-10-24-47,48-25-11-4-12-26-48)49-37-35-44(36-38-49)57-60-56(43-19-7-2-8-20-43)61-58(62-57)46-22-15-21-45(39-46)40-31-33-41(34-32-40)50-28-16-29-52-54(50)51-27-13-14-30-53(51)59-55(52)42-17-5-1-6-18-42/h1-39H.

What are the key properties of 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine?

10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine has a molecular weight of 838.95 g/mol, XLogP of 13.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine is sourced from PubChem (CID 146548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).