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

C76H96N6S7 — CID 118282150

IUPAC2-[[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
SMILES[H]/N=C\C(C#N)=C/c1sc(-c2sc(-c3cc4c(s3)c3sc5c6sc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(C=C(C#N)C#N)s8)s7)cc6n(CC(CC)CCCC)c5c3n4CC(CC)CCCC)cc2CCCCCC)cc1CCCCCC
InChIInChI=1S/C76H96N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-45,51-52,77H,9-36,49-50H2,1-8H3/b53-37+,77-45-
InChIKeyDDUOOKZBSJSFGZ-OQOCBRQCSA-N
MW1318.11 g/mol
LogP26.91
Rot. Bonds39

About 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

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 (PubChem CID 118282150) has the molecular formula C76H96N6S7 and a molecular weight of 1318.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID118282150
Molecular FormulaC76H96N6S7
Molecular Weight1318.11 g/mol
Exact Mass1316.57
IUPAC Name2-[[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
SMILES[H]/N=C\C(C#N)=C/c1sc(-c2sc(-c3cc4c(s3)c3sc5c6sc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(C=C(C#N)C#N)s8)s7)cc6n(CC(CC)CCCC)c5c3n4CC(CC)CCCC)cc2CCCCCC)cc1CCCCCC
InChIInChI=1S/C76H96N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-45,51-52,77H,9-36,49-50H2,1-8H3/b53-37+,77-45-
InChIKeyDDUOOKZBSJSFGZ-OQOCBRQCSA-N
XLogP26.91
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.11
LogP ≤ 526.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 118566243
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
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-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 90162953
(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-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514281
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
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
octyl (E)-2-cyano-3-[5-[5-[5-[2-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]furo[2,3-f][1]benzofuran-6-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]prop-2-enoate
CID 102359154
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
CID 132594893
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C\C(C#N)=C/c1sc(-c2sc(-c3cc4c(s3)c3sc5c6sc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(C=C(C#N)C#N)s8)s7)cc6n(CC(CC)CCCC)c5c3n4CC(CC)CCCC)cc2CCCCCC)cc1CCCCCC.
What is the InChIKey of 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?
The InChIKey is DDUOOKZBSJSFGZ-OQOCBRQCSA-N. The full InChI is InChI=1S/C76H96N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-45,51-52,77H,9-36,49-50H2,1-8H3/b53-37+,77-45-.
What are the key properties of 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?
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 has a molecular weight of 1318.11 g/mol, XLogP of 26.91, 39 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118282150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).