(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile

C192H58F14N44O2 — CID 159755597

IUPAC(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-44-26(15-42)30-22-13-24-23(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)31(27(16-43)45-2)29(32(24)46-3)18-6-10-20(11-7-18)48-34(38,39)40;1-44-20(15-42)25-22(17-10-6-4-7-11-17)19(14-41)24-27(25)31(34(38,39)40)29-28(30(24)33(35,36)37)26(21(16-43)45-2)23(32(29)46-3)18-12-8-5-9-13-18;1-40-24(17-38)32-26(19-10-6-4-7-11-19)21(14-35)28-22(15-36)30-31(23(16-37)29(28)32)34(42-3)27(20-12-8-5-9-13-20)33(30)25(18-39)41-2;1-38-20(15-36)25-22(17-10-6-4-7-11-17)19(14-35)24-27(25)31(34)29-28(30(24)33)26(21(16-37)39-2)23(32(29)40-3)18-12-8-5-9-13-18;1-34-24(15-32)26-18-13-20-19(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)27(25(16-33)35-2)29(30(20)36-3)23-9-5-7-11-38-23;1-32-20(13-30)22-16-11-18-17(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)23(21(14-31)33-2)25(26(18)34-3)28-37-8-5-9-38-28/h4-13H;4-13H;4-13H;4-13H;4-13H;4-11H/b30-26+,31-27-;25-20-,26-21+;32-24-,33-25+;25-20-,26-21+;26-24+,27-25-;22-20+,23-21-
InChIKeyNEFHHQBJTRHNMK-VOSMPNAYSA-N
MW3278.85 g/mol
LogP43.69
Rot. Bonds14

About (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile (PubChem CID 159755597) has the molecular formula C192H58F14N44O2 and a molecular weight of 3278.85 g/mol. Its IUPAC name is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile.

Molecular Properties

Compound Name(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile
PubChem CID159755597
Molecular FormulaC192H58F14N44O2
Molecular Weight3278.85 g/mol
Exact Mass3276.56
IUPAC Name(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-44-26(15-42)30-22-13-24-23(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)31(27(16-43)45-2)29(32(24)46-3)18-6-10-20(11-7-18)48-34(38,39)40;1-44-20(15-42)25-22(17-10-6-4-7-11-17)19(14-41)24-27(25)31(34(38,39)40)29-28(30(24)33(35,36)37)26(21(16-43)45-2)23(32(29)46-3)18-12-8-5-9-13-18;1-40-24(17-38)32-26(19-10-6-4-7-11-19)21(14-35)28-22(15-36)30-31(23(16-37)29(28)32)34(42-3)27(20-12-8-5-9-13-20)33(30)25(18-39)41-2;1-38-20(15-36)25-22(17-10-6-4-7-11-17)19(14-35)24-27(25)31(34)29-28(30(24)33)26(21(16-37)39-2)23(32(29)40-3)18-12-8-5-9-13-18;1-34-24(15-32)26-18-13-20-19(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)27(25(16-33)35-2)29(30(20)36-3)23-9-5-7-11-38-23;1-32-20(13-30)22-16-11-18-17(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)23(21(14-31)33-2)25(26(18)34-3)28-37-8-5-9-38-28/h4-13H;4-13H;4-13H;4-13H;4-13H;4-11H/b30-26+,31-27-;25-20-,26-21+;32-24-,33-25+;25-20-,26-21+;26-24+,27-25-;22-20+,23-21-
InChIKeyNEFHHQBJTRHNMK-VOSMPNAYSA-N
XLogP43.69
TPSA650.08 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003278.85
LogP ≤ 543.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile with MolForge

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Related Compounds

(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;(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(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
CID 165008648
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,5,8-tetracarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,5-dicarbonitrile
CID 159801933
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 165098958
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489519
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile
CID 165084332
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(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-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
CID 157401923
(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
(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,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171763983
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
CID 171763967

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile?
The IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile (CID 159755597) is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile.
What is the SMILES notation for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile?
The canonical SMILES for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(OC(F)(F)F)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]C1=C(c2ncccn2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N.
What is the InChIKey of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile?
The InChIKey is NEFHHQBJTRHNMK-VOSMPNAYSA-N. The full InChI is InChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-44-26(15-42)30-22-13-24-23(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)31(27(16-43)45-2)29(32(24)46-3)18-6-10-20(11-7-18)48-34(38,39)40;1-44-20(15-42)25-22(17-10-6-4-7-11-17)19(14-41)24-27(25)31(34(38,39)40)29-28(30(24)33(35,36)37)26(21(16-43)45-2)23(32(29)46-3)18-12-8-5-9-13-18;1-40-24(17-38)32-26(19-10-6-4-7-11-19)21(14-35)28-22(15-36)30-31(23(16-37)29(28)32)34(42-3)27(20-12-8-5-9-13-20)33(30)25(18-39)41-2;1-38-20(15-36)25-22(17-10-6-4-7-11-17)19(14-35)24-27(25)31(34)29-28(30(24)33)26(21(16-37)39-2)23(32(29)40-3)18-12-8-5-9-13-18;1-34-24(15-32)26-18-13-20-19(12-17(18)21(14-31)28(26)22-8-4-6-10-37-22)27(25(16-33)35-2)29(30(20)36-3)23-9-5-7-11-38-23;1-32-20(13-30)22-16-11-18-17(10-15(16)19(12-29)24(22)27-35-6-4-7-36-27)23(21(14-31)33-2)25(26(18)34-3)28-37-8-5-9-38-28/h4-13H;4-13H;4-13H;4-13H;4-13H;4-11H/b30-26+,31-27-;25-20-,26-21+;32-24-,33-25+;25-20-,26-21+;26-24+,27-25-;22-20+,23-21-.
What are the key properties of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile?
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile has a molecular weight of 3278.85 g/mol, XLogP of 43.69, 14 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-5-isocyano-2,6-diphenyl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-dipyridin-2-yl-s-indacene-1-carbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-5-isocyano-2,6-di(pyrimidin-2-yl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 159755597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).