(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile

C198H47F27N42O2 — CID 159701323

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(F)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/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(OC(F)(F)F)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(c2cccc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cccc(C#N)c1)/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-]
InChIInChI=1S/C34H2F8N8.C34H10F6N6O2.C34H13F3N6.C34H10N8.C32H2F10N6.C30H10N8/c1-47-17(9-45)19-12-6-13-14(5-11(12)15(7-43)21(19)23-27(37)25(35)16(8-44)26(36)28(23)38)33(49-3)22(20(13)18(10-46)48-2)24-29(39)31(41)34(50-4)32(42)30(24)40;1-44-26(15-42)30-22-13-23-24(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)32(46-3)29(31(23)27(16-43)45-2)18-6-10-20(11-7-18)48-34(38,39)40;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;1-39-22-10-6-9-21(12-22)31-33(29(18-38)41-3)25-14-24-23(13-26(25)34(31)42-4)27(16-36)30(32(24)28(17-37)40-2)20-8-5-7-19(11-20)15-35;1-46-14(7-44)16-10-5-11-12(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)32(48-3)19(17(11)15(8-45)47-2)21-24(35)28(39)31(42)29(40)25(21)36;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/h5-6H;4-13H;5-14H,1H3;5-14H;4-5H;4-13H/b19-17+,20-18-;30-26+,31-27-;31-27+,32-28-;32-28+,33-29-;16-14+,17-15-;26-24+,27-25-
InChIKeyMXQSELCQLDXSTB-FGANBCALSA-N
MW3558.79 g/mol
LogP48.73
Rot. Bonds14

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile (PubChem CID 159701323) has the molecular formula C198H47F27N42O2 and a molecular weight of 3558.79 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
PubChem CID159701323
Molecular FormulaC198H47F27N42O2
Molecular Weight3558.79 g/mol
Exact Mass3556.44
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(F)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/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(OC(F)(F)F)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(c2cccc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cccc(C#N)c1)/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-]
InChIInChI=1S/C34H2F8N8.C34H10F6N6O2.C34H13F3N6.C34H10N8.C32H2F10N6.C30H10N8/c1-47-17(9-45)19-12-6-13-14(5-11(12)15(7-43)21(19)23-27(37)25(35)16(8-44)26(36)28(23)38)33(49-3)22(20(13)18(10-46)48-2)24-29(39)31(41)34(50-4)32(42)30(24)40;1-44-26(15-42)30-22-13-23-24(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)32(46-3)29(31(23)27(16-43)45-2)18-6-10-20(11-7-18)48-34(38,39)40;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;1-39-22-10-6-9-21(12-22)31-33(29(18-38)41-3)25-14-24-23(13-26(25)34(31)42-4)27(16-36)30(32(24)28(17-37)40-2)20-8-5-7-19(11-20)15-35;1-46-14(7-44)16-10-5-11-12(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)32(48-3)19(17(11)15(8-45)47-2)21-24(35)28(39)31(42)29(40)25(21)36;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/h5-6H;4-13H;5-14H,1H3;5-14H;4-5H;4-13H/b19-17+,20-18-;30-26+,31-27-;31-27+,32-28-;32-28+,33-29-;16-14+,17-15-;26-24+,27-25-
InChIKeyMXQSELCQLDXSTB-FGANBCALSA-N
XLogP48.73
TPSA607.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003558.79
LogP ≤ 548.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile with MolForge

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Related Compounds

2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383302
4-[4-[[2,6-difluoro-4-[2-fluoro-4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383447
4-[4-[[2,6-Difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383580
4-[4-[4-[Difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383616
4-[[2,6-Difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383619
4-[[2,6-Difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383633
4-[[2,6-Difluoro-4-[2-fluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 58383634
4-[4-[[2,6-Difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
4-[[2,6-Difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 58383747
4-[4-[[2,6-Difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383758
4-[4-Cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
CID 70350215

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile (CID 159701323) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2c(F)c(F)c(F)c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(F)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/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(OC(F)(F)F)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(c2cccc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cccc(C#N)c1)/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-].
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
The InChIKey is MXQSELCQLDXSTB-FGANBCALSA-N. The full InChI is InChI=1S/C34H2F8N8.C34H10F6N6O2.C34H13F3N6.C34H10N8.C32H2F10N6.C30H10N8/c1-47-17(9-45)19-12-6-13-14(5-11(12)15(7-43)21(19)23-27(37)25(35)16(8-44)26(36)28(23)38)33(49-3)22(20(13)18(10-46)48-2)24-29(39)31(41)34(50-4)32(42)30(24)40;1-44-26(15-42)30-22-13-23-24(12-21(22)25(14-41)28(30)17-4-8-19(9-5-17)47-33(35,36)37)32(46-3)29(31(23)27(16-43)45-2)18-6-10-20(11-7-18)48-34(38,39)40;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;1-39-22-10-6-9-21(12-22)31-33(29(18-38)41-3)25-14-24-23(13-26(25)34(31)42-4)27(16-36)30(32(24)28(17-37)40-2)20-8-5-7-19(11-20)15-35;1-46-14(7-44)16-10-5-11-12(4-9(10)13(6-43)18(16)20-22(33)26(37)30(41)27(38)23(20)34)32(48-3)19(17(11)15(8-45)47-2)21-24(35)28(39)31(42)29(40)25(21)36;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/h5-6H;4-13H;5-14H,1H3;5-14H;4-5H;4-13H/b19-17+,20-18-;30-26+,31-27-;31-27+,32-28-;32-28+,33-29-;16-14+,17-15-;26-24+,27-25-.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile?
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile has a molecular weight of 3558.79 g/mol, XLogP of 48.73, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(3-cyanophenyl)-7-isocyano-6-(3-isocyanophenyl)-s-indacene-1-carbonitrile;(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;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(2,3,4,5,6-pentafluorophenyl)-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis[4-(trifluoromethoxy)phenyl]-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-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacene-1-carbonitrile is sourced from PubChem (CID 159701323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).