(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile

C23H3FN8 — CID 166509016

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(F)c3c(c(C)c2/C1=C(\C#N)[N+]#[C-])/C(=C(/C#N)[N+]#[C-])C(C#N)=C3C#N
InChIInChI=1S/C23H3FN8/c1-10-15-17(13(8-27)29-2)11(6-25)12(7-26)18(15)21(24)20-16(10)19(14(9-28)30-3)22(31-4)23(20)32-5/h1H3/b17-13-,19-14-
InChIKeyVEMLPTLWZYSSNK-PHGFRJIASA-N
MW410.33 g/mol
LogP4.78
Rot. Bonds

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile (PubChem CID 166509016) has the molecular formula C23H3FN8 and a molecular weight of 410.33 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
PubChem CID166509016
Molecular FormulaC23H3FN8
Molecular Weight410.33 g/mol
Exact Mass410.05
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(F)c3c(c(C)c2/C1=C(\C#N)[N+]#[C-])/C(=C(/C#N)[N+]#[C-])C(C#N)=C3C#N
InChIInChI=1S/C23H3FN8/c1-10-15-17(13(8-27)29-2)11(6-25)12(7-26)18(15)21(24)20-16(10)19(14(9-28)30-3)22(31-4)23(20)32-5/h1H3/b17-13-,19-14-
InChIKeyVEMLPTLWZYSSNK-PHGFRJIASA-N
XLogP4.78
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
CID 157401923
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile
CID 171763978
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile
CID 171763991
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile
CID 158512252
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile
CID 164976247
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile
CID 158132485
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
CID 177279475
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 164780557
(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872812
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489521
(3Z,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
CID 168832493

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile (CID 166509016) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile is [C-]#[N+]C1=C([N+]#[C-])c2c(F)c3c(c(C)c2/C1=C(\C#N)[N+]#[C-])/C(=C(/C#N)[N+]#[C-])C(C#N)=C3C#N.
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile?
The InChIKey is VEMLPTLWZYSSNK-PHGFRJIASA-N. The full InChI is InChI=1S/C23H3FN8/c1-10-15-17(13(8-27)29-2)11(6-25)12(7-26)18(15)21(24)20-16(10)19(14(9-28)30-3)22(31-4)23(20)32-5/h1H3/b17-13-,19-14-.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile?
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile has a molecular weight of 410.33 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile is sourced from PubChem (CID 166509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).