2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile

C40H36N10S3 — CID 42639160

IUPAC2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
SMILESCCCCCCn1c(/C=C/c2ccc(-c3ccc(-c4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)s4)c4nsnc34)s2)nc(C#N)c1C#N
InChIInChI=1S/C40H36N10S3/c1-3-5-7-9-21-49-33(25-43)31(23-41)45-37(49)19-13-27-11-17-35(51-27)29-15-16-30(40-39(29)47-53-48-40)36-18-12-28(52-36)14-20-38-46-32(24-42)34(26-44)50(38)22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b19-13+,20-14+
InChIKeyYTBYXYGKXFIRGK-IWGRKNQJSA-N
MW753.00 g/mol
LogP10.53
Rot. Bonds16

About 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile

2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile (PubChem CID 42639160) has the molecular formula C40H36N10S3 and a molecular weight of 753.00 g/mol. Its IUPAC name is 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
PubChem CID42639160
Molecular FormulaC40H36N10S3
Molecular Weight753.00 g/mol
Exact Mass752.23
IUPAC Name2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
SMILESCCCCCCn1c(/C=C/c2ccc(-c3ccc(-c4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)s4)c4nsnc34)s2)nc(C#N)c1C#N
InChIInChI=1S/C40H36N10S3/c1-3-5-7-9-21-49-33(25-43)31(23-41)45-37(49)19-13-27-11-17-35(51-27)29-15-16-30(40-39(29)47-53-48-40)36-18-12-28(52-36)14-20-38-46-32(24-42)34(26-44)50(38)22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b19-13+,20-14+
InChIKeyYTBYXYGKXFIRGK-IWGRKNQJSA-N
XLogP10.53
TPSA156.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile (CID 42639160) is 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile is CCCCCCn1c(/C=C/c2ccc(-c3ccc(-c4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)s4)c4nsnc34)s2)nc(C#N)c1C#N.
What is the InChIKey of 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The InChIKey is YTBYXYGKXFIRGK-IWGRKNQJSA-N. The full InChI is InChI=1S/C40H36N10S3/c1-3-5-7-9-21-49-33(25-43)31(23-41)45-37(49)19-13-27-11-17-35(51-27)29-15-16-30(40-39(29)47-53-48-40)36-18-12-28(52-36)14-20-38-46-32(24-42)34(26-44)50(38)22-10-8-6-4-2/h11-20H,3-10,21-22H2,1-2H3/b19-13+,20-14+.
What are the key properties of 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile has a molecular weight of 753.00 g/mol, XLogP of 10.53, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 42639160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).