2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C57H33N7O3S6 — CID 132934402

About 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 132934402) has the molecular formula C57H33N7O3S6 and a molecular weight of 1056.34 g/mol. Its IUPAC name is 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 132934402
• Molecular Formula: C57H33N7O3S6
• Molecular Weight: 1056.34 g/mol
• Exact Mass: 1055.10
• IUPAC Name: 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: COc1cc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)ccc1N(c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1OC)c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1OC
• InChI: InChI=1S/C57H33N7O3S6/c1-65-46-25-37(49-16-19-55(71-49)52-13-7-40(68-52)22-34(28-58)29-59)4-10-43(46)64(44-11-5-38(26-47(44)66-2)50-17-20-56(72-50)53-14-8-41(69-53)23-35(30-60)31-61)45-12-6-39(27-48(45)67-3)51-18-21-57(73-51)54-15-9-42(70-54)24-36(32-62)33-63/h4-27H,1-3H3
• InChIKey: LAIZNZGXOOBHSF-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 173.67 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.34
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 132934402) is 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1cc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)ccc1N(c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1OC)c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1OC.

What is the InChIKey of 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is LAIZNZGXOOBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N7O3S6/c1-65-46-25-37(49-16-19-55(71-49)52-13-7-40(68-52)22-34(28-58)29-59)4-10-43(46)64(44-11-5-38(26-47(44)66-2)50-17-20-56(72-50)53-14-8-41(69-53)23-35(30-60)31-61)45-12-6-39(27-48(45)67-3)51-18-21-57(73-51)54-15-9-42(70-54)24-36(32-62)33-63/h4-27H,1-3H3.

What are the key properties of 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 1056.34 g/mol, XLogP of 16.84, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-N-[4-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]-2-methoxyphenyl]-2-methoxyanilino]-3-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 132934402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).