2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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

C76H94N6S7 — CID 118282161

IUPAC2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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
SMILESCCCCCCc1cc(-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)sc1C=C(C#N)C#N
InChIInChI=1S/C76H94N6S7/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/h37-44,51-52H,9-36,49-50H2,1-8H3
InChIKeyPTMADZRDNYDXTM-UHFFFAOYSA-N
MW1316.10 g/mol
LogP26.79
Rot. Bonds38

About 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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 118282161) has the molecular formula C76H94N6S7 and a molecular weight of 1316.10 g/mol. Its IUPAC name is 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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 CID118282161
Molecular FormulaC76H94N6S7
Molecular Weight1316.10 g/mol
Exact Mass1314.56
IUPAC Name2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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
SMILESCCCCCCc1cc(-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)sc1C=C(C#N)C#N
InChIInChI=1S/C76H94N6S7/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/h37-44,51-52H,9-36,49-50H2,1-8H3
InChIKeyPTMADZRDNYDXTM-UHFFFAOYSA-N
XLogP26.79
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.10
LogP ≤ 526.79
H-Bond Donors ≤ 50
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'}

Analyze 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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 118282161) is 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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 CCCCCCc1cc(-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)sc1C=C(C#N)C#N.
What is the InChIKey of 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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 PTMADZRDNYDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94N6S7/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/h37-44,51-52H,9-36,49-50H2,1-8H3.
What are the key properties of 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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-(2,2-dicyanoethenyl)-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 1316.10 g/mol, XLogP of 26.79, 38 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-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 118282161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).