2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C45H16N8S8 — CID 135127163

IUPAC2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3sc(-c4cc(Cc5c(-c6ccc(C=C(C#N)C#N)s6)sc6cc(-c7ccc(C=C(C#N)C#N)s7)sc56)c(C=C(C#N)C#N)s4)cc3s2)s1
InChIInChI=1S/C45H16N8S8/c46-16-24(17-47)7-29-1-4-33(54-29)38-13-41-42(58-38)14-40(59-41)37-12-28(36(57-37)10-27(22-52)23-53)11-32-44(35-6-3-31(56-35)9-26(20-50)21-51)61-43-15-39(60-45(32)43)34-5-2-30(55-34)8-25(18-48)19-49/h1-10,12-15H,11H2
InChIKeyTVTIABAWAXOVAJ-UHFFFAOYSA-N
MW925.21 g/mol
LogP14.47
Rot. Bonds10

About 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 135127163) has the molecular formula C45H16N8S8 and a molecular weight of 925.21 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID135127163
Molecular FormulaC45H16N8S8
Molecular Weight925.21 g/mol
Exact Mass923.93
IUPAC Name2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3sc(-c4cc(Cc5c(-c6ccc(C=C(C#N)C#N)s6)sc6cc(-c7ccc(C=C(C#N)C#N)s7)sc56)c(C=C(C#N)C#N)s4)cc3s2)s1
InChIInChI=1S/C45H16N8S8/c46-16-24(17-47)7-29-1-4-33(54-29)38-13-41-42(58-38)14-40(59-41)37-12-28(36(57-37)10-27(22-52)23-53)11-32-44(35-6-3-31(56-35)9-26(20-50)21-51)61-43-15-39(60-45(32)43)34-5-2-30(55-34)8-25(18-48)19-49/h1-10,12-15H,11H2
InChIKeyTVTIABAWAXOVAJ-UHFFFAOYSA-N
XLogP14.47
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.21
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 135127163) is 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2cc3sc(-c4cc(Cc5c(-c6ccc(C=C(C#N)C#N)s6)sc6cc(-c7ccc(C=C(C#N)C#N)s7)sc56)c(C=C(C#N)C#N)s4)cc3s2)s1.
What is the InChIKey of 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is TVTIABAWAXOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H16N8S8/c46-16-24(17-47)7-29-1-4-33(54-29)38-13-41-42(58-38)14-40(59-41)37-12-28(36(57-37)10-27(22-52)23-53)11-32-44(35-6-3-31(56-35)9-26(20-50)21-51)61-43-15-39(60-45(32)43)34-5-2-30(55-34)8-25(18-48)19-49/h1-10,12-15H,11H2.
What are the key properties of 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 925.21 g/mol, XLogP of 14.47, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 135127163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).