9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile

C33H16F4N4 — CID 166814063

IUPAC9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile
SMILESCc1cccc(C)c1-c1cc2c(cc1C#N)-c1cc(C#N)c(-c3c(F)cccc3C(F)(F)F)cc1C2=C(C#N)C#N
InChIInChI=1S/C33H16F4N4/c1-17-5-3-6-18(2)30(17)22-11-26-24(9-19(22)13-38)25-10-20(14-39)23(12-27(25)31(26)21(15-40)16-41)32-28(33(35,36)37)7-4-8-29(32)34/h3-12H,1-2H3
InChIKeyCGIPAEMALCBYTA-UHFFFAOYSA-N
MW544.51 g/mol
LogP8.37
Rot. Bonds2

About 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile

9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile (PubChem CID 166814063) has the molecular formula C33H16F4N4 and a molecular weight of 544.51 g/mol. Its IUPAC name is 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile
PubChem CID166814063
Molecular FormulaC33H16F4N4
Molecular Weight544.51 g/mol
Exact Mass544.13
IUPAC Name9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile
SMILESCc1cccc(C)c1-c1cc2c(cc1C#N)-c1cc(C#N)c(-c3c(F)cccc3C(F)(F)F)cc1C2=C(C#N)C#N
InChIInChI=1S/C33H16F4N4/c1-17-5-3-6-18(2)30(17)22-11-26-24(9-19(22)13-38)25-10-20(14-39)23(12-27(25)31(26)21(15-40)16-41)32-28(33(35,36)37)7-4-8-29(32)34/h3-12H,1-2H3
InChIKeyCGIPAEMALCBYTA-UHFFFAOYSA-N
XLogP8.37
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile
CID 90206157
1,2-difluoro-3-[2-methyl-6-(trifluoromethyl)phenyl]benzene
CID 118843388
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 139501730
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713865

Frequently Asked Questions

What is the IUPAC name of 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile?
The IUPAC name of 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile (CID 166814063) is 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile.
What is the SMILES notation for 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile?
The canonical SMILES for 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile is Cc1cccc(C)c1-c1cc2c(cc1C#N)-c1cc(C#N)c(-c3c(F)cccc3C(F)(F)F)cc1C2=C(C#N)C#N.
What is the InChIKey of 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile?
The InChIKey is CGIPAEMALCBYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F4N4/c1-17-5-3-6-18(2)30(17)22-11-26-24(9-19(22)13-38)25-10-20(14-39)23(12-27(25)31(26)21(15-40)16-41)32-28(33(35,36)37)7-4-8-29(32)34/h3-12H,1-2H3.
What are the key properties of 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile?
9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile has a molecular weight of 544.51 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyanomethylidene)-2-(2,6-dimethylphenyl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]fluorene-3,6-dicarbonitrile is sourced from PubChem (CID 166814063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).