(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C32H21F3N2 — CID 58029040

IUPAC(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H21F3N2/c1-22-3-9-27(10-4-22)29(21-36)19-23-5-11-25(12-6-23)26-13-7-24(8-14-26)20-31(37-2)28-15-17-30(18-16-28)32(33,34)35/h3-20H,1H3/b29-19+,31-20-
InChIKeyOIADFUFLUTUNGZ-GJSRVGCASA-N
MW490.53 g/mol
LogP9.16
Rot. Bonds5

About (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 58029040) has the molecular formula C32H21F3N2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID58029040
Molecular FormulaC32H21F3N2
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H21F3N2/c1-22-3-9-27(10-4-22)29(21-36)19-23-5-11-25(12-6-23)26-13-7-24(8-14-26)20-31(37-2)28-15-17-30(18-16-28)32(33,34)35/h3-20H,1H3/b29-19+,31-20-
InChIKeyOIADFUFLUTUNGZ-GJSRVGCASA-N
XLogP9.16
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 58029033
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
CID 174092533
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158223299
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 58029040) is (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)cc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is OIADFUFLUTUNGZ-GJSRVGCASA-N. The full InChI is InChI=1S/C32H21F3N2/c1-22-3-9-27(10-4-22)29(21-36)19-23-5-11-25(12-6-23)26-13-7-24(8-14-26)20-31(37-2)28-15-17-30(18-16-28)32(33,34)35/h3-20H,1H3/b29-19+,31-20-.
What are the key properties of (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 490.53 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 58029040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).