(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile

C34H11F5N6 — CID 157401923

IUPAC(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H11F5N6/c1-16-5-7-18(8-6-16)24-27(22(15-42)44-3)29-30(33(24)45-4)31(35)25-20(13-40)23(17-9-11-19(12-10-17)34(37,38)39)26(21(14-41)43-2)28(25)32(29)36/h5-12H,1H3/b26-21-,27-22+
InChIKeyPELUOJSYRISABT-JWOGCTPDSA-N
MW598.49 g/mol
LogP8.85
Rot. Bonds2

About (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile (PubChem CID 157401923) has the molecular formula C34H11F5N6 and a molecular weight of 598.49 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
PubChem CID157401923
Molecular FormulaC34H11F5N6
Molecular Weight598.49 g/mol
Exact Mass598.10
IUPAC Name(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H11F5N6/c1-16-5-7-18(8-6-16)24-27(22(15-42)44-3)29-30(33(24)45-4)31(35)25-20(13-40)23(17-9-11-19(12-10-17)34(37,38)39)26(21(14-41)43-2)28(25)32(29)36/h5-12H,1H3/b26-21-,27-22+
InChIKeyPELUOJSYRISABT-JWOGCTPDSA-N
XLogP8.85
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(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,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
(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,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
CID 165095298
(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
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
CID 166509016
(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
CID 165032724
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489519
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The IUPAC name of (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) is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile.
What is the SMILES notation for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The canonical SMILES for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The InChIKey is PELUOJSYRISABT-JWOGCTPDSA-N. The full InChI is InChI=1S/C34H11F5N6/c1-16-5-7-18(8-6-16)24-27(22(15-42)44-3)29-30(33(24)45-4)31(35)25-20(13-40)23(17-9-11-19(12-10-17)34(37,38)39)26(21(14-41)43-2)28(25)32(29)36/h5-12H,1H3/b26-21-,27-22+.
What are the key properties of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile has a molecular weight of 598.49 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile is sourced from PubChem (CID 157401923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).