2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile

C42H21N7S3 — CID 71310445

IUPAC2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1
InChIInChI=1S/C42H21N7S3/c43-22-28(23-44)19-37-13-16-40(50-37)31-1-7-34(8-2-31)49(35-9-3-32(4-10-35)41-17-14-38(51-41)20-29(24-45)25-46)36-11-5-33(6-12-36)42-18-15-39(52-42)21-30(26-47)27-48/h1-21H
InChIKeyKJHGHQMIPHPKIY-UHFFFAOYSA-N
MW719.88 g/mol
LogP11.63
Rot. Bonds9

About 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 71310445) has the molecular formula C42H21N7S3 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID71310445
Molecular FormulaC42H21N7S3
Molecular Weight719.88 g/mol
Exact Mass719.10
IUPAC Name2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1
InChIInChI=1S/C42H21N7S3/c43-22-28(23-44)19-37-13-16-40(50-37)31-1-7-34(8-2-31)49(35-9-3-32(4-10-35)41-17-14-38(51-41)20-29(24-45)25-46)36-11-5-33(6-12-36)42-18-15-39(52-42)21-30(26-47)27-48/h1-21H
InChIKeyKJHGHQMIPHPKIY-UHFFFAOYSA-N
XLogP11.63
TPSA145.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile (CID 71310445) is 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)c3ccc(-c4ccc(C=C(C#N)C#N)s4)cc3)cc2)s1.
What is the InChIKey of 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is KJHGHQMIPHPKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N7S3/c43-22-28(23-44)19-37-13-16-40(50-37)31-1-7-34(8-2-31)49(35-9-3-32(4-10-35)41-17-14-38(51-41)20-29(24-45)25-46)36-11-5-33(6-12-36)42-18-15-39(52-42)21-30(26-47)27-48/h1-21H.
What are the key properties of 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 719.88 g/mol, XLogP of 11.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-N-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 71310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).