2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile

C58H70N6S5 — CID 144895533

IUPAC2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile
SMILESCCCCCCCCc1cc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(C=C(C#N)C#N)s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)sc1C=C(C#N)C#N
InChIInChI=1S/C58H70N6S5/c1-7-13-17-19-20-22-26-44-30-50(66-48(44)28-42(35-61)36-62)52-32-46-56(68-52)58-54(64(46)38-40(12-6)24-16-10-4)53-57(69-58)55-45(63(53)37-39(11-5)23-15-9-3)31-51(67-55)49-29-43(25-21-18-14-8-2)47(65-49)27-41(33-59)34-60/h27-32,39-40H,7-26,37-38H2,1-6H3
InChIKeyAIKBMPOLOFHROV-UHFFFAOYSA-N
MW1011.57 g/mol
LogP19.86
Rot. Bonds28

About 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile

2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile (PubChem CID 144895533) has the molecular formula C58H70N6S5 and a molecular weight of 1011.57 g/mol. Its IUPAC name is 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile
PubChem CID144895533
Molecular FormulaC58H70N6S5
Molecular Weight1011.57 g/mol
Exact Mass1010.43
IUPAC Name2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile
SMILESCCCCCCCCc1cc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(C=C(C#N)C#N)s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)sc1C=C(C#N)C#N
InChIInChI=1S/C58H70N6S5/c1-7-13-17-19-20-22-26-44-30-50(66-48(44)28-42(35-61)36-62)52-32-46-56(68-52)58-54(64(46)38-40(12-6)24-16-10-4)53-57(69-58)55-45(63(53)37-39(11-5)23-15-9-3)31-51(67-55)49-29-43(25-21-18-14-8-2)47(65-49)27-41(33-59)34-60/h27-32,39-40H,7-26,37-38H2,1-6H3
InChIKeyAIKBMPOLOFHROV-UHFFFAOYSA-N
XLogP19.86
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.57
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile (CID 144895533) is 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile is CCCCCCCCc1cc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(C=C(C#N)C#N)s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)sc1C=C(C#N)C#N.
What is the InChIKey of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile?
The InChIKey is AIKBMPOLOFHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N6S5/c1-7-13-17-19-20-22-26-44-30-50(66-48(44)28-42(35-61)36-62)52-32-46-56(68-52)58-54(64(46)38-40(12-6)24-16-10-4)53-57(69-58)55-45(63(53)37-39(11-5)23-15-9-3)31-51(67-55)49-29-43(25-21-18-14-8-2)47(65-49)27-41(33-59)34-60/h27-32,39-40H,7-26,37-38H2,1-6H3.
What are the key properties of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile?
2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile has a molecular weight of 1011.57 g/mol, XLogP of 19.86, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-octylthiophen-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]methylidene]propanedinitrile is sourced from PubChem (CID 144895533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).