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

C192H58F14N44O2 — CID 158417154

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)/C(=C(\C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-45-27(15-43)31-23-12-24-22(11-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)26(14-42)30(32(24)28(16-44)46-2)18-5-9-20(10-6-18)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)32(34(38,39)40)30-26(31(25)33(35,36)37)20(14-42)24(18-11-7-4-8-12-18)28(30)22(16-44)46-2;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-23(15-37)30-22(14-36)28(20-11-7-4-8-12-20)34(26(18-40)42-2)32(30)24(16-38)31(29)33;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)32(34)30-26(31(25)33)20(14-36)24(18-11-7-4-8-12-18)28(30)22(16-38)40-2;1-35-25(15-33)27-19-12-20-18(11-17(19)21(13-31)29(27)23-7-3-5-9-37-23)22(14-32)30(24-8-4-6-10-38-24)28(20)26(16-34)36-2;1-33-21(13-31)23-17-10-18-16(9-15(17)19(11-29)25(23)27-35-5-3-6-36-27)20(12-30)26(24(18)22(14-32)34-2)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-12H;3-10H/b31-27-,32-28+;27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;27-25-,28-26+;23-21-,24-22+
InChIKeyHAAPFQXFZIDSTC-ZUFBUDAJSA-N
MW3278.85 g/mol
LogP41.57
Rot. Bonds14

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile (PubChem CID 158417154) has the molecular formula C192H58F14N44O2 and a molecular weight of 3278.85 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile
PubChem CID158417154
Molecular FormulaC192H58F14N44O2
Molecular Weight3278.85 g/mol
Exact Mass3276.56
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)/C(=C(\C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N
InChIInChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-45-27(15-43)31-23-12-24-22(11-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)26(14-42)30(32(24)28(16-44)46-2)18-5-9-20(10-6-18)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)32(34(38,39)40)30-26(31(25)33(35,36)37)20(14-42)24(18-11-7-4-8-12-18)28(30)22(16-44)46-2;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-23(15-37)30-22(14-36)28(20-11-7-4-8-12-20)34(26(18-40)42-2)32(30)24(16-38)31(29)33;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)32(34)30-26(31(25)33)20(14-36)24(18-11-7-4-8-12-18)28(30)22(16-38)40-2;1-35-25(15-33)27-19-12-20-18(11-17(19)21(13-31)29(27)23-7-3-5-9-37-23)22(14-32)30(24-8-4-6-10-38-24)28(20)26(16-34)36-2;1-33-21(13-31)23-17-10-18-16(9-15(17)19(11-29)25(23)27-35-5-3-6-36-27)20(12-30)26(24(18)22(14-32)34-2)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-12H;3-10H/b31-27-,32-28+;27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;27-25-,28-26+;23-21-,24-22+
InChIKeyHAAPFQXFZIDSTC-ZUFBUDAJSA-N
XLogP41.57
TPSA766.66 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003278.85
LogP ≤ 541.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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

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Related Compounds

5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
CID 91236120
2-[6-[6-[2-[4-[2-(4-Butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine
CID 134376552
2-(2,4-Difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
CID 144947631
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
CID 155139741
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-5-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-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
CID 157367207
5-Butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]phenyl]pyridine;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]phenyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]phenyl]pyridine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]phenyl]pyrimidine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 157392899
CID 157692924
CID 157692924
CID 157720778
CID 157720778
CID 157725867
CID 157725867
2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-4,8-bis(4-cyanophenyl)-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]propanedinitrile;2-[(5Z)-3-cyano-5-[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]propanedinitrile;2-[3-cyano-5-(diisocyanomethylidene)-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacen-1-ylidene]propanedinitrile
CID 157770375
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;2-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 157803903
2-(2,4-Dimethylphenyl)pyridine;2-(2,5-dimethylphenyl)pyridine;3-(2,4-dimethylphenyl)pyridine;3-(2,5-dimethylphenyl)pyridine;2-(2,4-dimethylphenyl)pyrimidine;2-(2,5-dimethylphenyl)pyrimidine;2-fluoro-1,3-dimethyl-4-phenylbenzene;2-(3-fluoro-2,4-dimethylphenyl)pyridine;bis(2-(3-fluoro-2,4-dimethylphenyl)pyrimidine);2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-fluoro-2-methylphenyl)pyridine;3-(4-fluoro-2-methylphenyl)pyridine;2-(3-fluoro-2-methylphenyl)pyrimidine;2-(4-fluoro-2-methylphenyl)pyrimidine;methane;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
CID 157885073

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile (CID 158417154) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile is [C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c(F)c3c(c(F)c21)/C(=C(\C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1/C(c2ccccc2)=C(C#N)c2c1c(C(F)(F)F)c1c(c2C(F)(F)F)C(C#N)=C(c2ccccc2)/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(OC(F)(F)F)cc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccc2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccccc1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccccn1)=C3C#N.[C-]#[N+]/C(C#N)=C1\C(c2ncccn2)=C(C#N)c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ncccn1)=C3C#N.
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile?
The InChIKey is HAAPFQXFZIDSTC-ZUFBUDAJSA-N. The full InChI is InChI=1S/C34H10F6N6O2.C34H10F6N6.C34H10N8.C32H10F2N6.C30H10N8.C28H8N10/c1-45-27(15-43)31-23-12-24-22(11-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)26(14-42)30(32(24)28(16-44)46-2)18-5-9-20(10-6-18)48-34(38,39)40;1-45-21(15-43)27-23(17-9-5-3-6-10-17)19(13-41)25-29(27)32(34(38,39)40)30-26(31(25)33(35,36)37)20(14-42)24(18-11-7-4-8-12-18)28(30)22(16-44)46-2;1-41-25(17-39)33-27(19-9-5-3-6-10-19)21(13-35)29-23(15-37)30-22(14-36)28(20-11-7-4-8-12-20)34(26(18-40)42-2)32(30)24(16-38)31(29)33;1-39-21(15-37)27-23(17-9-5-3-6-10-17)19(13-35)25-29(27)32(34)30-26(31(25)33)20(14-36)24(18-11-7-4-8-12-18)28(30)22(16-38)40-2;1-35-25(15-33)27-19-12-20-18(11-17(19)21(13-31)29(27)23-7-3-5-9-37-23)22(14-32)30(24-8-4-6-10-38-24)28(20)26(16-34)36-2;1-33-21(13-31)23-17-10-18-16(9-15(17)19(11-29)25(23)27-35-5-3-6-36-27)20(12-30)26(24(18)22(14-32)34-2)28-37-7-4-8-38-28/h3-12H;3-12H;3-12H;3-12H;3-12H;3-10H/b31-27-,32-28+;27-21-,28-22+;33-25-,34-26+;27-21-,28-22+;27-25-,28-26+;23-21-,24-22+.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile?
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile has a molecular weight of 3278.85 g/mol, XLogP of 41.57, 14 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]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-diphenyl-s-indacene-1,4,7,8-tetracarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,7-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-di(pyrimidin-2-yl)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 158417154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).