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

C38H17F6N3O2S — CID 145303372

IUPAC2-[(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
SMILESC/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N
InChIInChI=1S/C38H17F6N3O2S/c1-19(16-45)31-29-14-22(20-2-8-25(9-3-20)48-37(39,40)41)6-12-27(29)33-34-28-13-7-23(21-4-10-26(11-5-21)49-38(42,43)44)15-30(28)32(24(17-46)18-47)36(34)50-35(31)33/h2-15H,1H3/b31-19+
InChIKeyFTNJHXHIRGCAOO-ZCTHSVRISA-N
MW693.63 g/mol
LogP11.03
Rot. Bonds4

About 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

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 (PubChem CID 145303372) has the molecular formula C38H17F6N3O2S and a molecular weight of 693.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID145303372
Molecular FormulaC38H17F6N3O2S
Molecular Weight693.63 g/mol
Exact Mass693.09
IUPAC Name2-[(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
SMILESC/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N
InChIInChI=1S/C38H17F6N3O2S/c1-19(16-45)31-29-14-22(20-2-8-25(9-3-20)48-37(39,40)41)6-12-27(29)33-34-28-13-7-23(21-4-10-26(11-5-21)49-38(42,43)44)15-30(28)32(24(17-46)18-47)36(34)50-35(31)33/h2-15H,1H3/b31-19+
InChIKeyFTNJHXHIRGCAOO-ZCTHSVRISA-N
XLogP11.03
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.63
LogP ≤ 511.03
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'}

Analyze 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 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(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-[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-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
CID 146416517
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 139501362
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-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
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
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-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
2-[10-(dicyanomethylidene)-2,8-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 90206174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is FTNJHXHIRGCAOO-ZCTHSVRISA-N. The full InChI is InChI=1S/C38H17F6N3O2S/c1-19(16-45)31-29-14-22(20-2-8-25(9-3-20)48-37(39,40)41)6-12-27(29)33-34-28-13-7-23(21-4-10-26(11-5-21)49-38(42,43)44)15-30(28)32(24(17-46)18-47)36(34)50-35(31)33/h2-15H,1H3/b31-19+.
What are the key properties of 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?
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 has a molecular weight of 693.63 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145303372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).