5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile

C28H15F3N4 — CID 58029052

IUPAC5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1cc([N+]#[C-])c(/C=C(\C#N)c2ccc(C)cc2)cc1C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H15F3N4/c1-18-4-6-19(7-5-18)23(16-32)12-22-13-24(17-33)21(15-27(22)35-3)14-26(34-2)20-8-10-25(11-9-20)28(29,30)31/h4-15H,1H3/b23-12+,26-14-
InChIKeyWMZPGGXMCQOFEF-RLMCDFJXSA-N
MW464.45 g/mol
LogP7.92
Rot. Bonds4

About 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile

5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile (PubChem CID 58029052) has the molecular formula C28H15F3N4 and a molecular weight of 464.45 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile
PubChem CID58029052
Molecular FormulaC28H15F3N4
Molecular Weight464.45 g/mol
Exact Mass464.12
IUPAC Name5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1cc([N+]#[C-])c(/C=C(\C#N)c2ccc(C)cc2)cc1C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H15F3N4/c1-18-4-6-19(7-5-18)23(16-32)12-22-13-24(17-33)21(15-27(22)35-3)14-26(34-2)20-8-10-25(11-9-20)28(29,30)31/h4-15H,1H3/b23-12+,26-14-
InChIKeyWMZPGGXMCQOFEF-RLMCDFJXSA-N
XLogP7.92
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-Isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene
CID 122188194
2-Amino-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 668096
4-Amino-3-methyl-2-(trifluoromethyl)benzonitrile
CID 21875210
9-Amino-10-cyanoanthracene
CID 14241793
2-Amino-4-methyl-6-phenylbenzene-1,3-dicarbonitrile
CID 11031777
2,6-Dicyano-3-trifluoromethyl-5-phenylaniline
CID 11231511
2-Amino-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5h-benzo[7]annulene-1,3-dicarbonitrile
CID 129832057
3-[3,5-Bis(trifluoromethyl)phenyl]naphthalen-2-amine
CID 176436960
2-Amino-4-phenyl-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 668106
4-Amino-2,3',4'-tricyanobiphenyl
CID 129755369
2-Amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673
9-Amino-3,6-di[trifluoromethyl]phenanthrene
CID 630175

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile (CID 58029052) is 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile is [C-]#[N+]/C(=C\c1cc([N+]#[C-])c(/C=C(\C#N)c2ccc(C)cc2)cc1C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The InChIKey is WMZPGGXMCQOFEF-RLMCDFJXSA-N. The full InChI is InChI=1S/C28H15F3N4/c1-18-4-6-19(7-5-18)23(16-32)12-22-13-24(17-33)21(15-27(22)35-3)14-26(34-2)20-8-10-25(11-9-20)28(29,30)31/h4-15H,1H3/b23-12+,26-14-.
What are the key properties of 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile has a molecular weight of 464.45 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-4-isocyano-2-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 58029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).