2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile

C32H9F7N4OS — CID 134386329

IUPAC2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2c1sc1c2-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2C1=C(C#N)C#N
InChIInChI=1S/C32H9F7N4OS/c33-24-6-2-15(8-23(24)31(34,35)36)14-1-4-19-21(7-14)25(16(10-40)11-41)29-27(19)28-20-5-3-18(44-32(37,38)39)9-22(20)26(30(28)45-29)17(12-42)13-43/h1-9H
InChIKeyHQTRENICBOKVJT-UHFFFAOYSA-N
MW630.50 g/mol
LogP9.13
Rot. Bonds2

About 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile

2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile (PubChem CID 134386329) has the molecular formula C32H9F7N4OS and a molecular weight of 630.50 g/mol. Its IUPAC name is 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
PubChem CID134386329
Molecular FormulaC32H9F7N4OS
Molecular Weight630.50 g/mol
Exact Mass630.04
IUPAC Name2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2c1sc1c2-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2C1=C(C#N)C#N
InChIInChI=1S/C32H9F7N4OS/c33-24-6-2-15(8-23(24)31(34,35)36)14-1-4-19-21(7-14)25(16(10-40)11-41)29-27(19)28-20-5-3-18(44-32(37,38)39)9-22(20)26(30(28)45-29)17(12-42)13-43/h1-9H
InChIKeyHQTRENICBOKVJT-UHFFFAOYSA-N
XLogP9.13
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(13E)-13-(1-cyanoethylidene)-6,16-bis[4-(trifluoromethoxy)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 145303372
2-[13-(dicyanomethylidene)-6-[3-ethyl-4-(trifluoromethyl)phenyl]-16-[3-fluoro-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 146396202
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 162609262
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
CID 146416517
2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 162558211
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
2-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
2-[6,16-bis(2-cyanopyrimidin-4-yl)-13-(dicyanomethylidene)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 134386103
2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 146396182
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880

Frequently Asked Questions

What is the IUPAC name of 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile (CID 134386329) is 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2c1sc1c2-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2C1=C(C#N)C#N.
What is the InChIKey of 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The InChIKey is HQTRENICBOKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H9F7N4OS/c33-24-6-2-15(8-23(24)31(34,35)36)14-1-4-19-21(7-14)25(16(10-40)11-41)29-27(19)28-20-5-3-18(44-32(37,38)39)9-22(20)26(30(28)45-29)17(12-42)13-43/h1-9H.
What are the key properties of 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile has a molecular weight of 630.50 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile is sourced from PubChem (CID 134386329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).