2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile

C38H32N4O2S5 — CID 90941904

IUPAC2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCCCc1cc(-c2sc(C=C(C#N)C#N)cc2OCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)cc3OCC)cc2CCC)s1
InChIInChI=1S/C38H32N4O2S5/c1-5-9-25-15-33(37-29(43-7-3)17-27(45-37)13-23(19-39)20-40)48-35(25)31-11-12-32(47-31)36-26(10-6-2)16-34(49-36)38-30(44-8-4)18-28(46-38)14-24(21-41)22-42/h11-18H,5-10H2,1-4H3
InChIKeyUHDRNDJUWACMMP-UHFFFAOYSA-N
MW737.03 g/mol
LogP12.23
Rot. Bonds14

About 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile (PubChem CID 90941904) has the molecular formula C38H32N4O2S5 and a molecular weight of 737.03 g/mol. Its IUPAC name is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile
PubChem CID90941904
Molecular FormulaC38H32N4O2S5
Molecular Weight737.03 g/mol
Exact Mass736.11
IUPAC Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCCCc1cc(-c2sc(C=C(C#N)C#N)cc2OCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)cc3OCC)cc2CCC)s1
InChIInChI=1S/C38H32N4O2S5/c1-5-9-25-15-33(37-29(43-7-3)17-27(45-37)13-23(19-39)20-40)48-35(25)31-11-12-32(47-31)36-26(10-6-2)16-34(49-36)38-30(44-8-4)18-28(46-38)14-24(21-41)22-42/h11-18H,5-10H2,1-4H3
InChIKeyUHDRNDJUWACMMP-UHFFFAOYSA-N
XLogP12.23
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile (CID 90941904) is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile is CCCc1cc(-c2sc(C=C(C#N)C#N)cc2OCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)cc3OCC)cc2CCC)s1.
What is the InChIKey of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is UHDRNDJUWACMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2S5/c1-5-9-25-15-33(37-29(43-7-3)17-27(45-37)13-23(19-39)20-40)48-35(25)31-11-12-32(47-31)36-26(10-6-2)16-34(49-36)38-30(44-8-4)18-28(46-38)14-24(21-41)22-42/h11-18H,5-10H2,1-4H3.
What are the key properties of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 737.03 g/mol, XLogP of 12.23, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3-ethoxythiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-4-ethoxythiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 90941904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).