(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile

C216H76F11N47O — CID 165103337

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H11F3N8.C36H14F3N7O.C36H14F3N7.C36H15F2N7.2C36H11N9/c1-18-6-7-20(11-28(18)44-2)32-34(30(17-43)46-4)24-13-23-22(12-25(24)35(32)47-5)26(15-41)31(33(23)29(16-42)45-3)19-8-9-21(14-40)27(10-19)36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(29(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)28(16-42)44-3)20-6-7-30(22(11-20)14-40)47-36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(30(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)29(16-42)44-3)20-6-7-28(36(37,38)39)22(11-20)14-40;1-18-6-7-20(10-19(18)2)32-34(30(17-42)44-4)26-13-25-24(12-27(26)35(32)45-5)28(15-40)31(33(25)29(16-41)43-3)21-8-9-22(14-39)23(11-21)36(37)38;2*1-19-6-7-21(11-29(19)42-2)33-35(31(18-41)44-4)26-13-25-24(12-27(26)36(33)45-5)28(16-39)32(34(25)30(17-40)43-3)20-8-9-22(14-37)23(10-20)15-38/h6-13H,1H3;6-13H,1-2H3;6-13H,1-2H3;6-13,36H,1-2H3;2*6-13H,1H3/b33-29+,34-30-;33-28+,34-29-;2*33-29+,34-30-;2*34-30+,35-31-
InChIKeyYSCWTCJMPXDMQF-JDOFDFPQSA-N
MW3554.29 g/mol
LogP50.74
Rot. Bonds14

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile (PubChem CID 165103337) has the molecular formula C216H76F11N47O and a molecular weight of 3554.29 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile
PubChem CID165103337
Molecular FormulaC216H76F11N47O
Molecular Weight3554.29 g/mol
Exact Mass3551.72
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H11F3N8.C36H14F3N7O.C36H14F3N7.C36H15F2N7.2C36H11N9/c1-18-6-7-20(11-28(18)44-2)32-34(30(17-43)46-4)24-13-23-22(12-25(24)35(32)47-5)26(15-41)31(33(23)29(16-42)45-3)19-8-9-21(14-40)27(10-19)36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(29(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)28(16-42)44-3)20-6-7-30(22(11-20)14-40)47-36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(30(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)29(16-42)44-3)20-6-7-28(36(37,38)39)22(11-20)14-40;1-18-6-7-20(10-19(18)2)32-34(30(17-42)44-4)26-13-25-24(12-27(26)35(32)45-5)28(15-40)31(33(25)29(16-41)43-3)21-8-9-22(14-39)23(11-21)36(37)38;2*1-19-6-7-21(11-29(19)42-2)33-35(31(18-41)44-4)26-13-25-24(12-27(26)36(33)45-5)28(16-39)32(34(25)30(17-40)43-3)20-8-9-22(14-37)23(10-20)15-38/h6-13H,1H3;6-13H,1-2H3;6-13H,1-2H3;6-13,36H,1-2H3;2*6-13H,1H3/b33-29+,34-30-;33-28+,34-29-;2*33-29+,34-30-;2*34-30+,35-31-
InChIKeyYSCWTCJMPXDMQF-JDOFDFPQSA-N
XLogP50.74
TPSA719.33 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003554.29
LogP ≤ 550.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile with MolForge

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Related Compounds

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile)
CID 165093392
(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
(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
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122080
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 167122131
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-7-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethyl)phenyl]-7-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(4-isocyano-3-methylphenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethyl)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-isocyano-6-(4-isocyano-3-methylphenyl)-s-indacene-1-carbonitrile;(3E)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-4-methylphenyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E)-3,7-bis[cyano(isocyano)methylidene]-6-(2-fluoro-4-methylphenyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-isocyano-s-indacene-1-carbonitrile;(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E)-2-[3,5-bis(trifluoromethyl)phenyl]-3,7-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1-carbonitrile;5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile;(3E,5Z)-2-(4-cyano-2,6-difluorophenyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
CID 158023413
5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethoxy)benzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethyl)benzonitrile;2-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-7-[2-isocyano-3-(trifluoromethoxy)phenyl]indeno[2,1-a]inden-2-yl]-6-methylbenzonitrile
CID 162163433
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
CID 167122083
2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethoxy)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122079

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile (CID 165103337) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)c(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile?
The InChIKey is YSCWTCJMPXDMQF-JDOFDFPQSA-N. The full InChI is InChI=1S/C36H11F3N8.C36H14F3N7O.C36H14F3N7.C36H15F2N7.2C36H11N9/c1-18-6-7-20(11-28(18)44-2)32-34(30(17-43)46-4)24-13-23-22(12-25(24)35(32)47-5)26(15-41)31(33(23)29(16-42)45-3)19-8-9-21(14-40)27(10-19)36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(29(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)28(16-42)44-3)20-6-7-30(22(11-20)14-40)47-36(37,38)39;1-18-8-19(2)10-21(9-18)32-34(30(17-43)45-4)25-13-24-23(12-26(25)35(32)46-5)27(15-41)31(33(24)29(16-42)44-3)20-6-7-28(36(37,38)39)22(11-20)14-40;1-18-6-7-20(10-19(18)2)32-34(30(17-42)44-4)26-13-25-24(12-27(26)35(32)45-5)28(15-40)31(33(25)29(16-41)43-3)21-8-9-22(14-39)23(11-21)36(37)38;2*1-19-6-7-21(11-29(19)42-2)33-35(31(18-41)44-4)26-13-25-24(12-27(26)36(33)45-5)28(16-39)32(34(25)30(17-40)43-3)20-8-9-22(14-37)23(10-20)15-38/h6-13H,1H3;6-13H,1-2H3;6-13H,1-2H3;6-13,36H,1-2H3;2*6-13H,1H3/b33-29+,34-30-;33-28+,34-29-;2*33-29+,34-30-;2*34-30+,35-31-.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile?
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile has a molecular weight of 3554.29 g/mol, XLogP of 50.74, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile;bis(4-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacen-2-yl]benzene-1,2-dicarbonitrile);(3E,5Z)-2-[4-cyano-3-(difluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,4-dimethylphenyl)-7-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 165103337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).