2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile

C30H15F6N3 — CID 174092533

IUPAC2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2C(=C(C#N)c3ccc(C(F)(F)F)cc3)C2=C(C#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H15F6N3/c1-17-2-4-18(5-3-17)23(14-37)26-27(24(15-38)19-6-10-21(11-7-19)29(31,32)33)28(26)25(16-39)20-8-12-22(13-9-20)30(34,35)36/h2-13H,1H3
InChIKeyPTIGZLPIDBNASG-UHFFFAOYSA-N
MW531.46 g/mol
LogP8.28
Rot. Bonds3

About 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile

2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile (PubChem CID 174092533) has the molecular formula C30H15F6N3 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
PubChem CID174092533
Molecular FormulaC30H15F6N3
Molecular Weight531.46 g/mol
Exact Mass531.12
IUPAC Name2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2C(=C(C#N)c3ccc(C(F)(F)F)cc3)C2=C(C#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H15F6N3/c1-17-2-4-18(5-3-17)23(14-37)26-27(24(15-38)19-6-10-21(11-7-19)29(31,32)33)28(26)25(16-39)20-8-12-22(13-9-20)30(34,35)36/h2-13H,1H3
InChIKeyPTIGZLPIDBNASG-UHFFFAOYSA-N
XLogP8.28
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 19425851
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
(E)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19261685
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 58029040

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile (CID 174092533) is 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)=C2C(=C(C#N)c3ccc(C(F)(F)F)cc3)C2=C(C#N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile?
The InChIKey is PTIGZLPIDBNASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F6N3/c1-17-2-4-18(5-3-17)23(14-37)26-27(24(15-38)19-6-10-21(11-7-19)29(31,32)33)28(26)25(16-39)20-8-12-22(13-9-20)30(34,35)36/h2-13H,1H3.
What are the key properties of 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile?
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile has a molecular weight of 531.46 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 174092533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).