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

C58H39N4OP — CID 146549903

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

3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine (PubChem CID 146549903) has the molecular formula C58H39N4OP and a molecular weight of 838.95 g/mol. Its IUPAC name is 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

• Compound Name: 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
• PubChem CID: 146549903
• Molecular Formula: C58H39N4OP
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.29
• IUPAC Name: 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)n2)cc1
• InChI: InChI=1S/C58H39N4OP/c63-64(47-26-12-4-13-27-47,48-28-14-5-15-29-48)49-35-32-43(33-36-49)57-60-56(42-22-10-3-11-23-42)61-58(62-57)46-25-16-24-44(38-46)45-34-37-51-53(39-45)59-55(41-20-8-2-9-21-41)52-31-17-30-50(54(51)52)40-18-6-1-7-19-40/h1-39H
• InChIKey: RROUUWDLJMNCEZ-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 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine?

The IUPAC name of 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine (CID 146549903) is 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine.

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

The canonical SMILES for 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)n2)cc1.

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

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

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

3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine 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 3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146549903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).