2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile

C30H10F6N4O2S2 — CID 146416517

IUPAC2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc2c(-c3ccc(OC(F)(F)F)cc3)c3sc(=C(C#N)C#N)cc3c(-c3ccc(OC(F)(F)F)cc3)c2s1
InChIInChI=1S/C30H10F6N4O2S2/c31-29(32,33)41-19-5-1-15(2-6-19)25-21-9-23(17(11-37)12-38)44-28(21)26(16-3-7-20(8-4-16)42-30(34,35)36)22-10-24(43-27(22)25)18(13-39)14-40/h1-10H
InChIKeyJMEVRFRYRVWWFR-UHFFFAOYSA-N
MW636.56 g/mol
LogP7.64
Rot. Bonds4

About 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile

2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile (PubChem CID 146416517) has the molecular formula C30H10F6N4O2S2 and a molecular weight of 636.56 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
PubChem CID146416517
Molecular FormulaC30H10F6N4O2S2
Molecular Weight636.56 g/mol
Exact Mass636.01
IUPAC Name2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc2c(-c3ccc(OC(F)(F)F)cc3)c3sc(=C(C#N)C#N)cc3c(-c3ccc(OC(F)(F)F)cc3)c2s1
InChIInChI=1S/C30H10F6N4O2S2/c31-29(32,33)41-19-5-1-15(2-6-19)25-21-9-23(17(11-37)12-38)44-28(21)26(16-3-7-20(8-4-16)42-30(34,35)36)22-10-24(43-27(22)25)18(13-39)14-40/h1-10H
InChIKeyJMEVRFRYRVWWFR-UHFFFAOYSA-N
XLogP7.64
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile
CID 170561650
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
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119016233
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile
CID 155067989
5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 144502444

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile (CID 146416517) is 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile is N#CC(C#N)=c1cc2c(-c3ccc(OC(F)(F)F)cc3)c3sc(=C(C#N)C#N)cc3c(-c3ccc(OC(F)(F)F)cc3)c2s1.
What is the InChIKey of 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile?
The InChIKey is JMEVRFRYRVWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10F6N4O2S2/c31-29(32,33)41-19-5-1-15(2-6-19)25-21-9-23(17(11-37)12-38)44-28(21)26(16-3-7-20(8-4-16)42-30(34,35)36)22-10-24(43-27(22)25)18(13-39)14-40/h1-10H.
What are the key properties of 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile?
2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile has a molecular weight of 636.56 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile is sourced from PubChem (CID 146416517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).