6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C52H33N6OPS — CID 165383072

About 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine

6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383072) has the molecular formula C52H33N6OPS and a molecular weight of 820.92 g/mol. Its IUPAC name is 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383072
• Molecular Formula: C52H33N6OPS
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.22
• IUPAC Name: 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6c5ccc5nsnc56)cc4)c3)n2)cc1
• InChI: InChI=1S/C52H33N6OPS/c59-60(40-17-6-2-7-18-40,41-19-8-3-9-20-41)42-29-27-37(28-30-42)51-54-50(36-13-4-1-5-14-36)55-52(56-51)39-16-12-15-38(33-39)34-23-25-35(26-24-34)48-44-31-32-46-49(58-61-57-46)47(44)43-21-10-11-22-45(43)53-48/h1-33H
• InChIKey: JTGAOFGMZAODKC-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 94.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383072) is 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6c5ccc5nsnc56)cc4)c3)n2)cc1.

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

The InChIKey is JTGAOFGMZAODKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N6OPS/c59-60(40-17-6-2-7-18-40,41-19-8-3-9-20-41)42-29-27-37(28-30-42)51-54-50(36-13-4-1-5-14-36)55-52(56-51)39-16-12-15-38(33-39)34-23-25-35(26-24-34)48-44-31-32-46-49(58-61-57-46)47(44)43-21-10-11-22-45(43)53-48/h1-33H.

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

6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 820.92 g/mol, XLogP of 11.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).