2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C25H12N4OS4 — CID 90371687

IUPAC2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(-c2ccc(C=C(C#N)C#N)s2)sc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C25H12N4OS4/c1-30-19-10-24(22-5-3-18(32-22)9-16(13-28)14-29)34-25(19)23-7-6-21(33-23)20-4-2-17(31-20)8-15(11-26)12-27/h2-10H,1H3
InChIKeyRYRGLNAVLLEQFN-UHFFFAOYSA-N
MW512.67 g/mol
LogP7.80
Rot. Bonds6

About 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 90371687) has the molecular formula C25H12N4OS4 and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID90371687
Molecular FormulaC25H12N4OS4
Molecular Weight512.67 g/mol
Exact Mass511.99
IUPAC Name2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(-c2ccc(C=C(C#N)C#N)s2)sc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)s1
InChIInChI=1S/C25H12N4OS4/c1-30-19-10-24(22-5-3-18(32-22)9-16(13-28)14-29)34-25(19)23-7-6-21(33-23)20-4-2-17(31-20)8-15(11-26)12-27/h2-10H,1H3
InChIKeyRYRGLNAVLLEQFN-UHFFFAOYSA-N
XLogP7.80
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 90371687) is 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1cc(-c2ccc(C=C(C#N)C#N)s2)sc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)s1.
What is the InChIKey of 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is RYRGLNAVLLEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12N4OS4/c1-30-19-10-24(22-5-3-18(32-22)9-16(13-28)14-29)34-25(19)23-7-6-21(33-23)20-4-2-17(31-20)8-15(11-26)12-27/h2-10H,1H3.
What are the key properties of 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 512.67 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3-methoxythiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 90371687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).