2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

C36H23N5S2 — CID 102370436

IUPAC2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C4C(=C(C#N)C#N)c5ccccc5C4=C(C#N)C#N)s3)s2)cc1
InChIInChI=1S/C36H23N5S2/c1-41(2)27-10-7-24(8-11-27)9-12-28-13-14-29(42-28)15-16-30-17-18-31(43-30)19-34-35(25(20-37)21-38)32-5-3-4-6-33(32)36(34)26(22-39)23-40/h3-19H,1-2H3/b12-9+,16-15+
InChIKeyFPPLRENBXKVVRQ-JDHQLRNLSA-N
MW589.75 g/mol
LogP8.92
Rot. Bonds6

About 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 102370436) has the molecular formula C36H23N5S2 and a molecular weight of 589.75 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
PubChem CID102370436
Molecular FormulaC36H23N5S2
Molecular Weight589.75 g/mol
Exact Mass589.14
IUPAC Name2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C4C(=C(C#N)C#N)c5ccccc5C4=C(C#N)C#N)s3)s2)cc1
InChIInChI=1S/C36H23N5S2/c1-41(2)27-10-7-24(8-11-27)9-12-28-13-14-29(42-28)15-16-30-17-18-31(43-30)19-34-35(25(20-37)21-38)32-5-3-4-6-33(32)36(34)26(22-39)23-40/h3-19H,1-2H3/b12-9+,16-15+
InChIKeyFPPLRENBXKVVRQ-JDHQLRNLSA-N
XLogP8.92
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]thiophen-2-yl]ethenyl]anilino]ethyl acetate
CID 89267552
2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 11027931
2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
CID 90773199
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637337
2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637346
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
CID 153023687
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 102370436) is 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C4C(=C(C#N)C#N)c5ccccc5C4=C(C#N)C#N)s3)s2)cc1.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is FPPLRENBXKVVRQ-JDHQLRNLSA-N. The full InChI is InChI=1S/C36H23N5S2/c1-41(2)27-10-7-24(8-11-27)9-12-28-13-14-29(42-28)15-16-30-17-18-31(43-30)19-34-35(25(20-37)21-38)32-5-3-4-6-33(32)36(34)26(22-39)23-40/h3-19H,1-2H3/b12-9+,16-15+.
What are the key properties of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 589.75 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 102370436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).