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

C34H20N6S — CID 165382951

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

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165382951) has the molecular formula C34H20N6S and a molecular weight of 544.64 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165382951
• Molecular Formula: C34H20N6S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.15
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)n2)cc1
• InChI: InChI=1S/C34H20N6S/c1-3-9-22(10-4-1)32-36-33(23-11-5-2-6-12-23)38-34(37-32)24-17-15-21(16-18-24)30-26-19-20-28-31(40-41-39-28)29(26)25-13-7-8-14-27(25)35-30/h1-20H
• InChIKey: AONRMDPUTPRJOE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165382951) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4nsnc45)cc3)n2)cc1.

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

The InChIKey is AONRMDPUTPRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6S/c1-3-9-22(10-4-1)32-36-33(23-11-5-2-6-12-23)38-34(37-32)24-17-15-21(16-18-24)30-26-19-20-28-31(40-41-39-28)29(26)25-13-7-8-14-27(25)35-30/h1-20H.

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

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 544.64 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165382951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).