(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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

C266H88F22N58O2 — CID 158992133

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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
SMILES[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc([N+]#[C-])cc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H14F6N6.C36H8N10.C34H11F5N6O.C34H11F5N6.C34H13F3N6O.C34H13F3N6.C30H10N8.C28H8N10/c1-17-6-18(2)8-19(7-17)31-33(29(16-45)47-4)25-13-24-23(12-26(25)34(31)48-5)27(14-43)30(32(24)28(15-44)46-3)20-9-21(35(37,38)39)11-22(10-20)36(40,41)42;1-42-23-9-22(10-24(11-23)43-2)33-35(31(18-41)45-4)27-13-26-25(12-28(27)36(33)46-5)29(16-39)32(34(26)30(17-40)44-3)21-7-19(14-37)6-20(8-21)15-38;1-16-5-6-18(9-24(16)35)30-32(27(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)26(14-41)43-2)17-7-8-28(25(36)10-17)46-34(37,38)39;1-16-5-6-18(9-25(16)35)30-32(28(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)27(14-41)43-2)17-7-8-24(26(36)10-17)34(37,38)39;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)44-34(35,36)37;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)34(35,36)37;1-34-24(15-32)26-18-13-19-20(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)30(36-3)29(23-9-5-7-11-38-23)27(19)25(16-33)35-2;1-32-20(13-30)22-16-11-17-18(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)26(34-3)25(23(17)21(14-31)33-2)28-37-8-5-9-38-28/h6-13H,1-2H3;6-13H;5-12H,1H3;5-12H,1H3;5-14H,1H3;5-14H,1H3;4-13H;4-11H/b32-28+,33-29-;34-30+,35-31-;31-26+,32-27-;3*31-27+,32-28-;26-24+,27-25-;22-20+,23-21-
InChIKeyJQHFXADCPATVIX-BBKMRPSVSA-N
MW4545.99 g/mol
LogP63.44
Rot. Bonds18

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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 (PubChem CID 158992133) has the molecular formula C266H88F22N58O2 and a molecular weight of 4545.99 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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
PubChem CID158992133
Molecular FormulaC266H88F22N58O2
Molecular Weight4545.99 g/mol
Exact Mass4542.82
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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
SMILES[C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc([N+]#[C-])cc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H14F6N6.C36H8N10.C34H11F5N6O.C34H11F5N6.C34H13F3N6O.C34H13F3N6.C30H10N8.C28H8N10/c1-17-6-18(2)8-19(7-17)31-33(29(16-45)47-4)25-13-24-23(12-26(25)34(31)48-5)27(14-43)30(32(24)28(15-44)46-3)20-9-21(35(37,38)39)11-22(10-20)36(40,41)42;1-42-23-9-22(10-24(11-23)43-2)33-35(31(18-41)45-4)27-13-26-25(12-28(27)36(33)46-5)29(16-39)32(34(26)30(17-40)44-3)21-7-19(14-37)6-20(8-21)15-38;1-16-5-6-18(9-24(16)35)30-32(27(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)26(14-41)43-2)17-7-8-28(25(36)10-17)46-34(37,38)39;1-16-5-6-18(9-25(16)35)30-32(28(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)27(14-41)43-2)17-7-8-24(26(36)10-17)34(37,38)39;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)44-34(35,36)37;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)34(35,36)37;1-34-24(15-32)26-18-13-19-20(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)30(36-3)29(23-9-5-7-11-38-23)27(19)25(16-33)35-2;1-32-20(13-30)22-16-11-17-18(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)26(34-3)25(23(17)21(14-31)33-2)28-37-8-5-9-38-28/h6-13H,1-2H3;6-13H;5-12H,1H3;5-12H,1H3;5-14H,1H3;5-14H,1H3;4-13H;4-11H/b32-28+,33-29-;34-30+,35-31-;31-26+,32-27-;3*31-27+,32-28-;26-24+,27-25-;22-20+,23-21-
InChIKeyJQHFXADCPATVIX-BBKMRPSVSA-N
XLogP63.44
TPSA827.70 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms348
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004545.99
LogP ≤ 563.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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 (CID 158992133) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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 is [C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2cc([N+]#[C-])cc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)c(F)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)c(F)c1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ncccn1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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?
The InChIKey is JQHFXADCPATVIX-BBKMRPSVSA-N. The full InChI is InChI=1S/C36H14F6N6.C36H8N10.C34H11F5N6O.C34H11F5N6.C34H13F3N6O.C34H13F3N6.C30H10N8.C28H8N10/c1-17-6-18(2)8-19(7-17)31-33(29(16-45)47-4)25-13-24-23(12-26(25)34(31)48-5)27(14-43)30(32(24)28(15-44)46-3)20-9-21(35(37,38)39)11-22(10-20)36(40,41)42;1-42-23-9-22(10-24(11-23)43-2)33-35(31(18-41)45-4)27-13-26-25(12-28(27)36(33)46-5)29(16-39)32(34(26)30(17-40)44-3)21-7-19(14-37)6-20(8-21)15-38;1-16-5-6-18(9-24(16)35)30-32(27(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)26(14-41)43-2)17-7-8-28(25(36)10-17)46-34(37,38)39;1-16-5-6-18(9-25(16)35)30-32(28(15-42)44-3)21-12-20-19(11-22(21)33(30)45-4)23(13-40)29(31(20)27(14-41)43-2)17-7-8-24(26(36)10-17)34(37,38)39;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)44-34(35,36)37;1-18-5-7-20(8-6-18)30-32(28(17-40)42-3)24-14-23-22(13-25(24)33(30)43-4)26(15-38)29(31(23)27(16-39)41-2)19-9-11-21(12-10-19)34(35,36)37;1-34-24(15-32)26-18-13-19-20(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)30(36-3)29(23-9-5-7-11-38-23)27(19)25(16-33)35-2;1-32-20(13-30)22-16-11-17-18(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)26(34-3)25(23(17)21(14-31)33-2)28-37-8-5-9-38-28/h6-13H,1-2H3;6-13H;5-12H,1H3;5-12H,1H3;5-14H,1H3;5-14H,1H3;4-13H;4-11H/b32-28+,33-29-;34-30+,35-31-;31-26+,32-27-;3*31-27+,32-28-;26-24+,27-25-;22-20+,23-21-.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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 has a molecular weight of 4545.99 g/mol, XLogP of 63.44, 18 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-2-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-7-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 is sourced from PubChem (CID 158992133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).