(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C25H9F5N4 — CID 159512063

IUPAC(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C25H9F5N4/c1-12-8-13(5-7-18(12)26)16-9-14(19(11-32)33-2)4-6-15(16)17(10-31)20-21(27)23(29)25(34-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+
InChIKeyGBPAELGHXHQXLB-UHOLLTQSSA-N
MW460.37 g/mol
LogP5.18
Rot. Bonds2

About (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 159512063) has the molecular formula C25H9F5N4 and a molecular weight of 460.37 g/mol. Its IUPAC name is (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID159512063
Molecular FormulaC25H9F5N4
Molecular Weight460.37 g/mol
Exact Mass460.07
IUPAC Name(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C25H9F5N4/c1-12-8-13(5-7-18(12)26)16-9-14(19(11-32)33-2)4-6-15(16)17(10-31)20-21(27)23(29)25(34-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+
InChIKeyGBPAELGHXHQXLB-UHOLLTQSSA-N
XLogP5.18
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 123719569
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,3-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,4-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,5-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(3,4-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 161064720
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 161424627
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
CID 158557906
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(3E,7E)-2-(4-cyanophenyl)-7-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153492810
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
1-[3-(4-fluoro-3-methylphenyl)furan-2-yl]-N-methylmethanamine
CID 106886849
2-fluoro-6-(4-fluoro-3-methylphenyl)benzonitrile
CID 114898472
(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 172931025

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 159512063) is (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is GBPAELGHXHQXLB-UHOLLTQSSA-N. The full InChI is InChI=1S/C25H9F5N4/c1-12-8-13(5-7-18(12)26)16-9-14(19(11-32)33-2)4-6-15(16)17(10-31)20-21(27)23(29)25(34-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+.
What are the key properties of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 460.37 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).