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

C34H13F3N6 — CID 158868049

IUPAC(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2ccc(C)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C(F)(F)F)cc1)=C3C#N
InChIInChI=1S/C34H13F3N6/c1-18-4-6-19(7-5-18)30-26(14-38)22-12-23-25(13-24(22)32(30)28(16-40)42-2)33(29(17-41)43-3)31(27(23)15-39)20-8-10-21(11-9-20)34(35,36)37/h4-13H,1H3/b32-28-,33-29+
InChIKeyVIJSLOXXGVDWAK-VPROMNBDSA-N
MW562.51 g/mol
LogP8.22
Rot. Bonds2

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

(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (PubChem CID 158868049) has the molecular formula C34H13F3N6 and a molecular weight of 562.51 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
PubChem CID158868049
Molecular FormulaC34H13F3N6
Molecular Weight562.51 g/mol
Exact Mass562.12
IUPAC Name(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2ccc(C)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C(F)(F)F)cc1)=C3C#N
InChIInChI=1S/C34H13F3N6/c1-18-4-6-19(7-5-18)30-26(14-38)22-12-23-25(13-24(22)32(30)28(16-40)42-2)33(29(17-41)43-3)31(27(23)15-39)20-8-10-21(11-9-20)34(35,36)37/h4-13H,1H3/b32-28-,33-29+
InChIKeyVIJSLOXXGVDWAK-VPROMNBDSA-N
XLogP8.22
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 58.22
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(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
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 160597213
(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
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 157329307
(2E)-2-[(25Z)-25-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]-2-isocyanoacetonitrile
CID 58518195
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489524
(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,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,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
(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
CID 158979777

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The IUPAC name of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (CID 158868049) is (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\C(c2ccc(C)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C(F)(F)F)cc1)=C3C#N.
What is the InChIKey of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
The InChIKey is VIJSLOXXGVDWAK-VPROMNBDSA-N. The full InChI is InChI=1S/C34H13F3N6/c1-18-4-6-19(7-5-18)30-26(14-38)22-12-23-25(13-24(22)32(30)28(16-40)42-2)33(29(17-41)43-3)31(27(23)15-39)20-8-10-21(11-9-20)34(35,36)37/h4-13H,1H3/b32-28-,33-29+.
What are the key properties of (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 562.51 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 158868049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).