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

C40H17F7N4S — CID 146396202

IUPAC2-[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
SMILESCCc1cc(-c2ccc3c(c2)C(=C(C#N)C#N)c2sc4c(c2-3)-c2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2C4=C(C#N)C#N)ccc1C(F)(F)F
InChIInChI=1S/C40H17F7N4S/c1-2-19-11-20(5-9-30(19)39(42,43)44)21-3-7-26-28(12-21)33(24(15-48)16-49)37-35(26)36-27-8-4-22(23-6-10-31(32(41)14-23)40(45,46)47)13-29(27)34(38(36)52-37)25(17-50)18-51/h3-14H,2H2,1H3
InChIKeyIQHAHYPCGYXKQT-UHFFFAOYSA-N
MW718.66 g/mol
LogP11.48
Rot. Bonds3

About 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

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 (PubChem CID 146396202) has the molecular formula C40H17F7N4S and a molecular weight of 718.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146396202
Molecular FormulaC40H17F7N4S
Molecular Weight718.66 g/mol
Exact Mass718.11
IUPAC Name2-[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
SMILESCCc1cc(-c2ccc3c(c2)C(=C(C#N)C#N)c2sc4c(c2-3)-c2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2C4=C(C#N)C#N)ccc1C(F)(F)F
InChIInChI=1S/C40H17F7N4S/c1-2-19-11-20(5-9-30(19)39(42,43)44)21-3-7-26-28(12-21)33(24(15-48)16-49)37-35(26)36-27-8-4-22(23-6-10-31(32(41)14-23)40(45,46)47)13-29(27)34(38(36)52-37)25(17-50)18-51/h3-14H,2H2,1H3
InChIKeyIQHAHYPCGYXKQT-UHFFFAOYSA-N
XLogP11.48
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.66
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
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-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 138572731
5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile
CID 134386372
4-chloro-2-ethyl-1-(trifluoromethyl)benzene;ethane
CID 144850606
2-[6,16-bis(4-cyanoquinazolin-2-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 134386098
2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
4-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 122488012
2-(2,7-diethylfluoren-9-ylidene)propanedinitrile
CID 89009110
2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 162609262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2ccc3c(c2)C(=C(C#N)C#N)c2sc4c(c2-3)-c2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2C4=C(C#N)C#N)ccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IQHAHYPCGYXKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H17F7N4S/c1-2-19-11-20(5-9-30(19)39(42,43)44)21-3-7-26-28(12-21)33(24(15-48)16-49)37-35(26)36-27-8-4-22(23-6-10-31(32(41)14-23)40(45,46)47)13-29(27)34(38(36)52-37)25(17-50)18-51/h3-14H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 718.66 g/mol, XLogP of 11.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).