2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile

C38H46N4S2 — CID 146326581

IUPAC2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
SMILESCCCCC(CC)Cc1c(/C(C)=C/C=C(\C)C=C(C#N)C#N)sc(-c2ccc(C=C(C#N)C#N)s2)c1CC(CC)CCCC
InChIInChI=1S/C38H46N4S2/c1-7-11-13-29(9-3)21-34-35(22-30(10-4)14-12-8-2)38(36-18-17-33(43-36)20-32(25-41)26-42)44-37(34)28(6)16-15-27(5)19-31(23-39)24-40/h15-20,29-30H,7-14,21-22H2,1-6H3/b27-15+,28-16+
InChIKeyBHDYZFSDBZAMGL-DPCVLPDWSA-N
MW622.95 g/mol
LogP11.75
Rot. Bonds17

About 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile

2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile (PubChem CID 146326581) has the molecular formula C38H46N4S2 and a molecular weight of 622.95 g/mol. Its IUPAC name is 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
PubChem CID146326581
Molecular FormulaC38H46N4S2
Molecular Weight622.95 g/mol
Exact Mass622.32
IUPAC Name2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
SMILESCCCCC(CC)Cc1c(/C(C)=C/C=C(\C)C=C(C#N)C#N)sc(-c2ccc(C=C(C#N)C#N)s2)c1CC(CC)CCCC
InChIInChI=1S/C38H46N4S2/c1-7-11-13-29(9-3)21-34-35(22-30(10-4)14-12-8-2)38(36-18-17-33(43-36)20-32(25-41)26-42)44-37(34)28(6)16-15-27(5)19-31(23-39)24-40/h15-20,29-30H,7-14,21-22H2,1-6H3/b27-15+,28-16+
InChIKeyBHDYZFSDBZAMGL-DPCVLPDWSA-N
XLogP11.75
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile with MolForge

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Related Compounds

2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
CID 130351409
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 172554580
2-[[5-[5-(aminomethyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 170943915
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 153318029
(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051786
[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
CID 175982592
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
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
(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 102341574
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 165045494

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile (CID 146326581) is 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile is CCCCC(CC)Cc1c(/C(C)=C/C=C(\C)C=C(C#N)C#N)sc(-c2ccc(C=C(C#N)C#N)s2)c1CC(CC)CCCC.
What is the InChIKey of 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The InChIKey is BHDYZFSDBZAMGL-DPCVLPDWSA-N. The full InChI is InChI=1S/C38H46N4S2/c1-7-11-13-29(9-3)21-34-35(22-30(10-4)14-12-8-2)38(36-18-17-33(43-36)20-32(25-41)26-42)44-37(34)28(6)16-15-27(5)19-31(23-39)24-40/h15-20,29-30H,7-14,21-22H2,1-6H3/b27-15+,28-16+.
What are the key properties of 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile has a molecular weight of 622.95 g/mol, XLogP of 11.75, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,4-bis(2-ethylhexyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile is sourced from PubChem (CID 146326581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).