2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile

C39H38N4S3 — CID 131972535

About 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile

2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile (PubChem CID 131972535) has the molecular formula C39H38N4S3 and a molecular weight of 658.96 g/mol. Its IUPAC name is 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile
• PubChem CID: 131972535
• Molecular Formula: C39H38N4S3
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.23
• IUPAC Name: 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile
• SMILES: CCC(C)(C)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(C)(C)CC)s6)c6nsnc56)s4)cc3n(C(C)C#N)c2c1
• InChI: InChI=1S/C39H38N4S3/c1-8-38(4,5)25-11-13-27-26-12-10-24(20-30(26)43(23(3)22-40)31(27)21-25)32-16-17-33(44-32)28-14-15-29(37-36(28)41-46-42-37)34-18-19-35(45-34)39(6,7)9-2/h10-21,23H,8-9H2,1-7H3
• InChIKey: QRRUYILGQJNBPS-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 54.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile?

The IUPAC name of 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile (CID 131972535) is 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile.

What is the SMILES notation for 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile?

The canonical SMILES for 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile is CCC(C)(C)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(C)(C)CC)s6)c6nsnc56)s4)cc3n(C(C)C#N)c2c1.

What is the InChIKey of 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile?

The InChIKey is QRRUYILGQJNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4S3/c1-8-38(4,5)25-11-13-27-26-12-10-24(20-30(26)43(23(3)22-40)31(27)21-25)32-16-17-33(44-32)28-14-15-29(37-36(28)41-46-42-37)34-18-19-35(45-34)39(6,7)9-2/h10-21,23H,8-9H2,1-7H3.

What are the key properties of 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile?

2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile has a molecular weight of 658.96 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylbutan-2-yl)-7-[5-[4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-9-yl]propanenitrile is sourced from PubChem (CID 131972535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).