2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile

C36H22N4O2S6 — CID 167051496

IUPAC2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c(sc4cc(-c5sc(C=C(C#N)C#N)cc5OC)sc43)c1C21CCCCC1
InChIInChI=1S/C36H22N4O2S6/c1-41-23-10-20(8-18(14-37)15-38)43-30(23)25-12-22-29(45-25)33-28(36(22)6-4-3-5-7-36)34-35(48-33)32-27(47-34)13-26(46-32)31-24(42-2)11-21(44-31)9-19(16-39)17-40/h8-13H,3-7H2,1-2H3
InChIKeyGGDJLENKZWDLMV-UHFFFAOYSA-N
MW735.00 g/mol
LogP11.80
Rot. Bonds6

About 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile

2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile (PubChem CID 167051496) has the molecular formula C36H22N4O2S6 and a molecular weight of 735.00 g/mol. Its IUPAC name is 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
PubChem CID167051496
Molecular FormulaC36H22N4O2S6
Molecular Weight735.00 g/mol
Exact Mass734.01
IUPAC Name2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c(sc4cc(-c5sc(C=C(C#N)C#N)cc5OC)sc43)c1C21CCCCC1
InChIInChI=1S/C36H22N4O2S6/c1-41-23-10-20(8-18(14-37)15-38)43-30(23)25-12-22-29(45-25)33-28(36(22)6-4-3-5-7-36)34-35(48-33)32-27(47-34)13-26(46-32)31-24(42-2)11-21(44-31)9-19(16-39)17-40/h8-13H,3-7H2,1-2H3
InChIKeyGGDJLENKZWDLMV-UHFFFAOYSA-N
XLogP11.80
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051017
CID 164765026
CID 164765026
CID 164765000
CID 164765000
CID 167051213
CID 167051213
CID 164759299
CID 164759299
2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 164765188
CID 164759381
CID 164759381
(1E)-N-[6-[(Z)-[cyano(isocyano)methylidene]amino]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-1-isocyanomethanimidoyl cyanide
CID 164759911
CID 167050664
CID 167050664
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-[[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
CID 165072158
CID 165072158

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile (CID 167051496) is 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c(sc4cc(-c5sc(C=C(C#N)C#N)cc5OC)sc43)c1C21CCCCC1.
What is the InChIKey of 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is GGDJLENKZWDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O2S6/c1-41-23-10-20(8-18(14-37)15-38)43-30(23)25-12-22-29(45-25)33-28(36(22)6-4-3-5-7-36)34-35(48-33)32-27(47-34)13-26(46-32)31-24(42-2)11-21(44-31)9-19(16-39)17-40/h8-13H,3-7H2,1-2H3.
What are the key properties of 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 735.00 g/mol, XLogP of 11.80, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 167051496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).