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

C42H26N6S — CID 122593968

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

2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole (PubChem CID 122593968) has the molecular formula C42H26N6S and a molecular weight of 646.78 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole
• PubChem CID: 122593968
• Molecular Formula: C42H26N6S
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.19
• IUPAC Name: 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nnc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6cccnc6)n5)s4)ccc32)cc1
• InChI: InChI=1S/C42H26N6S/c1-2-11-30(12-3-1)47-36-16-6-4-13-31(36)33-24-27(19-21-38(33)47)41-45-46-42(49-41)28-20-22-39-34(25-28)32-14-5-7-17-37(32)48(39)40-18-8-15-35(44-40)29-10-9-23-43-26-29/h1-26H
• InChIKey: ZKBNNXQNJHDUEL-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole (CID 122593968) is 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole.

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

The canonical SMILES for 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole is c1ccc(-n2c3ccccc3c3cc(-c4nnc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6cccnc6)n5)s4)ccc32)cc1.

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

The InChIKey is ZKBNNXQNJHDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6S/c1-2-11-30(12-3-1)47-36-16-6-4-13-31(36)33-24-27(19-21-38(33)47)41-45-46-42(49-41)28-20-22-39-34(25-28)32-14-5-7-17-37(32)48(39)40-18-8-15-35(44-40)29-10-9-23-43-26-29/h1-26H.

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

2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole has a molecular weight of 646.78 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 122593968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).