9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C46H27N7S — CID 165382902

About 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165382902) has the molecular formula C46H27N7S and a molecular weight of 709.84 g/mol. Its IUPAC name is 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165382902
• Molecular Formula: C46H27N7S
• Molecular Weight: 709.84 g/mol
• Exact Mass: 709.20
• IUPAC Name: 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nsnc5c34)n2)cc1
• InChI: InChI=1S/C46H27N7S/c1-3-11-28(12-4-1)42-36-25-26-37-43(52-54-51-37)41(36)35-24-21-31(27-38(35)47-42)46-49-44(29-13-5-2-6-14-29)48-45(50-46)30-19-22-32(23-20-30)53-39-17-9-7-15-33(39)34-16-8-10-18-40(34)53/h1-27H
• InChIKey: ZJHSIANECCECFA-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.84
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165382902) is 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5nsnc5c34)n2)cc1.

What is the InChIKey of 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The InChIKey is ZJHSIANECCECFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N7S/c1-3-11-28(12-4-1)42-36-25-26-37-43(52-54-51-37)41(36)35-24-21-31(27-38(35)47-42)46-49-44(29-13-5-2-6-14-29)48-45(50-46)30-19-22-32(23-20-30)53-39-17-9-7-15-33(39)34-16-8-10-18-40(34)53/h1-27H.

What are the key properties of 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 709.84 g/mol, XLogP of 11.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).