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

C46H28N8S — CID 122594134

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

2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole (PubChem CID 122594134) has the molecular formula C46H28N8S and a molecular weight of 724.85 g/mol. Its IUPAC name is 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole
• PubChem CID: 122594134
• Molecular Formula: C46H28N8S
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.22
• IUPAC Name: 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6cccc(-c7cccnc7)n6)s5)c43)n2)nc1
• InChI: InChI=1S/C46H28N8S/c1-3-21-38-30(13-1)31-15-7-17-34(44(31)54(38)42-25-10-20-37(50-42)36-18-5-6-27-48-36)46-52-51-45(55-46)33-16-8-23-40-43(33)32-14-2-4-22-39(32)53(40)41-24-9-19-35(49-41)29-12-11-26-47-28-29/h1-28H
• InChIKey: QXZJOBZAEPXLGR-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 87.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole (CID 122594134) is 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole.

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

The canonical SMILES for 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole is c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6cccc(-c7cccnc7)n6)s5)c43)n2)nc1.

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

The InChIKey is QXZJOBZAEPXLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N8S/c1-3-21-38-30(13-1)31-15-7-17-34(44(31)54(38)42-25-10-20-37(50-42)36-18-5-6-27-48-36)46-52-51-45(55-46)33-16-8-23-40-43(33)32-14-2-4-22-39(32)53(40)41-24-9-19-35(49-41)29-12-11-26-47-28-29/h1-28H.

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

2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole has a molecular weight of 724.85 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(6-pyridin-2-yl-2-pyridinyl)carbazol-1-yl]-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 122594134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).