(Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile

C32H16Br2N4S3 — CID 102419302

About (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile

(Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile (PubChem CID 102419302) has the molecular formula C32H16Br2N4S3 and a molecular weight of 712.52 g/mol. Its IUPAC name is (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile
• PubChem CID: 102419302
• Molecular Formula: C32H16Br2N4S3
• Molecular Weight: 712.52 g/mol
• Exact Mass: 709.89
• IUPAC Name: (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4ccc(Br)cc4)s3)c3nsnc23)s1)c1ccc(Br)cc1
• InChI: InChI=1S/C32H16Br2N4S3/c33-23-5-1-19(2-6-23)21(17-35)15-25-9-13-29(39-25)27-11-12-28(32-31(27)37-41-38-32)30-14-10-26(40-30)16-22(18-36)20-3-7-24(34)8-4-20/h1-16H/b21-15+,22-16+
• InChIKey: LWGXJPGQODTEEB-YHARCJFQSA-N
• XLogP: 10.80
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.52
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile (CID 102419302) is (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4ccc(Br)cc4)s3)c3nsnc23)s1)c1ccc(Br)cc1.

What is the InChIKey of (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile?

The InChIKey is LWGXJPGQODTEEB-YHARCJFQSA-N. The full InChI is InChI=1S/C32H16Br2N4S3/c33-23-5-1-19(2-6-23)21(17-35)15-25-9-13-29(39-25)27-11-12-28(32-31(27)37-41-38-32)30-14-10-26(40-30)16-22(18-36)20-3-7-24(34)8-4-20/h1-16H/b21-15+,22-16+.

What are the key properties of (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile?

(Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile has a molecular weight of 712.52 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 102419302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).