4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile

C24H12F2N4 — CID 140701459

IUPAC4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cc(C)c(-c3cc(F)c(C#N)cc3C#N)cc2C)cc1F
InChIInChI=1S/C24H12F2N4/c1-13-5-19(21-9-23(26)24(30-3)7-16(21)11-28)14(2)4-18(13)20-8-22(25)17(12-29)6-15(20)10-27/h4-9H,1-2H3
InChIKeyXCHHPODESNHRFT-UHFFFAOYSA-N
MW394.38 g/mol
LogP6.08
Rot. Bonds2

About 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile

4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile (PubChem CID 140701459) has the molecular formula C24H12F2N4 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
PubChem CID140701459
Molecular FormulaC24H12F2N4
Molecular Weight394.38 g/mol
Exact Mass394.10
IUPAC Name4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cc(C)c(-c3cc(F)c(C#N)cc3C#N)cc2C)cc1F
InChIInChI=1S/C24H12F2N4/c1-13-5-19(21-9-23(26)24(30-3)7-16(21)11-28)14(2)4-18(13)20-8-22(25)17(12-29)6-15(20)10-27/h4-9H,1-2H3
InChIKeyXCHHPODESNHRFT-UHFFFAOYSA-N
XLogP6.08
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
(1Z)-2-[4-[(3E)-1-cyano-3-[cyano(isocyano)methylidene]-5-fluoro-6-isocyanoinden-2-yl]phenyl]-1-[cyano(isocyano)methylidene]-6-fluoro-3-isocyanoindene-5-carbonitrile
CID 140846426
7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
CID 159802250
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
2-(5-fluoro-4-isocyano-2-methylphenyl)pyridine
CID 153319439
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
2-fluoro-4-isocyanobenzonitrile
CID 58972991
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821648
4,5-difluoro-2-(2-methoxyphenyl)benzonitrile
CID 172648926
5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
CID 140701493

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile (CID 140701459) is 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2cc(C)c(-c3cc(F)c(C#N)cc3C#N)cc2C)cc1F.
What is the InChIKey of 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is XCHHPODESNHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F2N4/c1-13-5-19(21-9-23(26)24(30-3)7-16(21)11-28)14(2)4-18(13)20-8-22(25)17(12-29)6-15(20)10-27/h4-9H,1-2H3.
What are the key properties of 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile?
4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 394.38 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140701459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).