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

C56H66N6S5 — CID 118282183

IUPAC2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile
SMILESCCCCCCc1cc(-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/C56H66N6S5/c1-7-13-17-19-23-41-27-47(63-45(41)25-39(31-57)32-58)49-29-43-53(65-49)55-51(61(43)35-37(11-5)21-15-9-3)52-56(67-55)54-44(62(52)36-38(12-6)22-16-10-4)30-50(66-54)48-28-42(24-20-18-14-8-2)46(64-48)26-40(33-59)34-60/h25-30,37-38H,7-24,35-36H2,1-6H3
InChIKeyIOLODVYVZHSDMG-UHFFFAOYSA-N
MW983.52 g/mol
LogP19.08
Rot. Bonds26

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

2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile (PubChem CID 118282183) has the molecular formula C56H66N6S5 and a molecular weight of 983.52 g/mol. Its IUPAC name is 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile
PubChem CID118282183
Molecular FormulaC56H66N6S5
Molecular Weight983.52 g/mol
Exact Mass982.40
IUPAC Name2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile
SMILESCCCCCCc1cc(-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/C56H66N6S5/c1-7-13-17-19-23-41-27-47(63-45(41)25-39(31-57)32-58)49-29-43-53(65-49)55-51(61(43)35-37(11-5)21-15-9-3)52-56(67-55)54-44(62(52)36-38(12-6)22-16-10-4)30-50(66-54)48-28-42(24-20-18-14-8-2)46(64-48)26-40(33-59)34-60/h25-30,37-38H,7-24,35-36H2,1-6H3
InChIKeyIOLODVYVZHSDMG-UHFFFAOYSA-N
XLogP19.08
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.52
LogP ≤ 519.08
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-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]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-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]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile (CID 118282183) is 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile is CCCCCCc1cc(-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-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]methylidene]propanedinitrile?
The InChIKey is IOLODVYVZHSDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N6S5/c1-7-13-17-19-23-41-27-47(63-45(41)25-39(31-57)32-58)49-29-43-53(65-49)55-51(61(43)35-37(11-5)21-15-9-3)52-56(67-55)54-44(62(52)36-38(12-6)22-16-10-4)30-50(66-54)48-28-42(24-20-18-14-8-2)46(64-48)26-40(33-59)34-60/h25-30,37-38H,7-24,35-36H2,1-6H3.
What are the key properties of 2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile?
2-[[5-[14-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile has a molecular weight of 983.52 g/mol, XLogP of 19.08, 26 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-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]methylidene]propanedinitrile is sourced from PubChem (CID 118282183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).