2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile

C36H32N4S5 — CID 122449623

IUPAC2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCCCc1cc(C=C(C#N)C#N)sc1-c1cc2sc3cc(-c4sc(C=C(C#N)C#N)cc4CCCCCC)sc3c2s1
InChIInChI=1S/C36H32N4S5/c1-3-5-7-9-11-25-15-27(13-23(19-37)20-38)41-33(25)29-17-31-35(44-29)36-32(43-31)18-30(45-36)34-26(12-10-8-6-4-2)16-28(42-34)14-24(21-39)22-40/h13-18H,3-12H2,1-2H3
InChIKeyPOBBIDDGIMBWPY-UHFFFAOYSA-N
MW681.02 g/mol
LogP12.74
Rot. Bonds14

About 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile

2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile (PubChem CID 122449623) has the molecular formula C36H32N4S5 and a molecular weight of 681.02 g/mol. Its IUPAC name is 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
PubChem CID122449623
Molecular FormulaC36H32N4S5
Molecular Weight681.02 g/mol
Exact Mass680.12
IUPAC Name2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCCCc1cc(C=C(C#N)C#N)sc1-c1cc2sc3cc(-c4sc(C=C(C#N)C#N)cc4CCCCCC)sc3c2s1
InChIInChI=1S/C36H32N4S5/c1-3-5-7-9-11-25-15-27(13-23(19-37)20-38)41-33(25)29-17-31-35(44-29)36-32(43-31)18-30(45-36)34-26(12-10-8-6-4-2)16-28(42-34)14-24(21-39)22-40/h13-18H,3-12H2,1-2H3
InChIKeyPOBBIDDGIMBWPY-UHFFFAOYSA-N
XLogP12.74
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177430623
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 123211704
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[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 167236664
2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 149398148
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile
CID 91486993
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-heptylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051814
2-[[5-[5-[14-[5-[5-[(E)-2-cyano-3-iminoprop-1-enyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 118282150
2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile
CID 123889277
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-[(5-butyl-4-nitrothiophen-2-yl)methylidene]propanedinitrile
CID 4061689

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile (CID 122449623) is 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile is CCCCCCc1cc(C=C(C#N)C#N)sc1-c1cc2sc3cc(-c4sc(C=C(C#N)C#N)cc4CCCCCC)sc3c2s1.
What is the InChIKey of 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is POBBIDDGIMBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4S5/c1-3-5-7-9-11-25-15-27(13-23(19-37)20-38)41-33(25)29-17-31-35(44-29)36-32(43-31)18-30(45-36)34-26(12-10-8-6-4-2)16-28(42-34)14-24(21-39)22-40/h13-18H,3-12H2,1-2H3.
What are the key properties of 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 681.02 g/mol, XLogP of 12.74, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 122449623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).