2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole

C56H34N10S — CID 122593954

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole (PubChem CID 122593954) has the molecular formula C56H34N10S and a molecular weight of 879.03 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole
• PubChem CID: 122593954
• Molecular Formula: C56H34N10S
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.27
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)s5)cc43)n2)cc1
• InChI: InChI=1S/C56H34N10S/c1-5-18-35(19-6-1)49-57-50(36-20-7-2-8-21-36)60-55(59-49)65-45-30-16-14-27-42(45)48-43(28-17-31-46(48)65)54-64-63-53(67-54)39-32-33-41-40-26-13-15-29-44(40)66(47(41)34-39)56-61-51(37-22-9-3-10-23-37)58-52(62-56)38-24-11-4-12-25-38/h1-34H
• InChIKey: XZUOQCLYXRDITJ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 112.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole (CID 122593954) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)s5)cc43)n2)cc1.

What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole?

The InChIKey is XZUOQCLYXRDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N10S/c1-5-18-35(19-6-1)49-57-50(36-20-7-2-8-21-36)60-55(59-49)65-45-30-16-14-27-42(45)48-43(28-17-31-46(48)65)54-64-63-53(67-54)39-32-33-41-40-26-13-15-29-44(40)66(47(41)34-39)56-61-51(37-22-9-3-10-23-37)58-52(62-56)38-24-11-4-12-25-38/h1-34H.

What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole?

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole has a molecular weight of 879.03 g/mol, XLogP of 13.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 122593954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).