(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

C203H57F22N43 — CID 159820322

IUPAC(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3cc(C)cc(C(F)(F)F)c3)c3c(c2-c2cc(C)cc(C(F)(F)F)c2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3ccccc3)c3c(c2-c2ccccn2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)nc(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1ccc(C#N)cn1
InChIInChI=1S/C46H10F8N8.C44H16N10.C42H10F8N8.C38H12F6N8.C33H9N9/c1-60-44-27(20-12-8-5-9-13-20)29(24(17-58)33-38(49)42(53)46(62-3)43(54)39(33)50)31-23(16-57)30-28(22(15-56)32(31)44)21(14-55)26(19-10-6-4-7-11-19)34(30)45(61-2)35-40(51)36(47)25(18-59)37(48)41(35)52;1-50-28-15-17-33(54-24-28)29(19-46)38-36(27-12-8-5-9-13-27)44(52-3)41-31(21-48)37-30(20-47)35(26-10-6-4-7-11-26)42(39(37)32(22-49)40(38)41)43(51-2)34-16-14-25(18-45)23-53-34;1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-21(15-53)27-25(20(14-52)29(28)37)19(13-51)23(17-9-5-3-6-10-17)31(27)38(56-2)32-35(45)41(49)58-42(50)36(32)46;1-17-7-19(11-21(9-17)37(39,40)41)27-30-24(14-46)23(13-45)29(25(15-47)49-3)32(30)28(20-8-18(2)10-22(12-20)38(42,43)44)33-31(26(16-48)50-4)35(51-5)36(52-6)34(27)33;1-38-22(16-36)25-19(14-34)20(15-35)26-27(21-12-8-9-13-42-21)31-30(24(29(25)26)18-10-6-5-7-11-18)28(23(17-37)39-2)32(40-3)33(31)41-4/h4-13H;4-17,23-24H;3-12H;7-12H,1-2H3;5-13H/b29-24+,45-34-;38-29+,43-42-;26-22+,38-31-;29-25-,31-26-;25-22-,28-23-
InChIKeyNMDNVWNVEUOQBC-HFGRUOERSA-N
MW3515.95 g/mol
LogP47.73
Rot. Bonds16

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (PubChem CID 159820322) has the molecular formula C203H57F22N43 and a molecular weight of 3515.95 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
PubChem CID159820322
Molecular FormulaC203H57F22N43
Molecular Weight3515.95 g/mol
Exact Mass3513.54
IUPAC Name(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3cc(C)cc(C(F)(F)F)c3)c3c(c2-c2cc(C)cc(C(F)(F)F)c2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3ccccc3)c3c(c2-c2ccccn2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)nc(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1ccc(C#N)cn1
InChIInChI=1S/C46H10F8N8.C44H16N10.C42H10F8N8.C38H12F6N8.C33H9N9/c1-60-44-27(20-12-8-5-9-13-20)29(24(17-58)33-38(49)42(53)46(62-3)43(54)39(33)50)31-23(16-57)30-28(22(15-56)32(31)44)21(14-55)26(19-10-6-4-7-11-19)34(30)45(61-2)35-40(51)36(47)25(18-59)37(48)41(35)52;1-50-28-15-17-33(54-24-28)29(19-46)38-36(27-12-8-5-9-13-27)44(52-3)41-31(21-48)37-30(20-47)35(26-10-6-4-7-11-26)42(39(37)32(22-49)40(38)41)43(51-2)34-16-14-25(18-45)23-53-34;1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-21(15-53)27-25(20(14-52)29(28)37)19(13-51)23(17-9-5-3-6-10-17)31(27)38(56-2)32-35(45)41(49)58-42(50)36(32)46;1-17-7-19(11-21(9-17)37(39,40)41)27-30-24(14-46)23(13-45)29(25(15-47)49-3)32(30)28(20-8-18(2)10-22(12-20)38(42,43)44)33-31(26(16-48)50-4)35(51-5)36(52-6)34(27)33;1-38-22(16-36)25-19(14-34)20(15-35)26-27(21-12-8-9-13-42-21)31-30(24(29(25)26)18-10-6-5-7-11-18)28(23(17-37)39-2)32(40-3)33(31)41-4/h4-13H;4-17,23-24H;3-12H;7-12H,1-2H3;5-13H/b29-24+,45-34-;38-29+,43-42-;26-22+,38-31-;29-25-,31-26-;25-22-,28-23-
InChIKeyNMDNVWNVEUOQBC-HFGRUOERSA-N
XLogP47.73
TPSA657.59 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003515.95
LogP ≤ 547.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[3,5-Bis[5-(2,6-difluoro-3-pyridinyl)pyrazin-2-yl]-2,4,6-trimethylphenyl]-5-(2,6-difluoro-3-pyridinyl)pyrazine
CID 57832207
2-[3,5-Bis[5-(2,6-difluoro-3-pyridinyl)pyrazin-2-yl]-2,4,6-trimethylphenyl]-5-(2-fluoro-6-methyl-3-pyridinyl)pyrazine
CID 57832214
9,10-bis(4-fluorophenyl)-2-N,2-N,6-N,6-N-tetrapyridin-3-ylanthracene-2,6-diamine
CID 57909466
2-[2,5-Difluoro-3,4,6-tris(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
CID 58090489
2-[2-(2-Methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyridin-2-ylpyridine
CID 59609356
2-[6-[2,5-Diphenyl-4-(6-pyridin-2-ylpyridin-2-yl)phenyl]pyridin-2-yl]-3-(trifluoromethyl)pyridine
CID 59609364
2-[6-[2,5-Bis(2-methylphenyl)-4-(6-pyridin-2-ylpyridin-2-yl)phenyl]pyridin-2-yl]-3-(trifluoromethyl)pyridine
CID 59609372
2-[2-(2-Methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]pyridine
CID 59609373
2-[2-(2-Methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(3-methyl-2-pyridinyl)pyridine
CID 59609409
2-(3-Tert-butyl-2-pyridinyl)-6-[4-[6-(3-tert-butyl-2-pyridinyl)-2-pyridinyl]-2-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 59609410
2-(3-Ethyl-2-pyridinyl)-6-[4-[6-(3-ethyl-2-pyridinyl)-2-pyridinyl]-2-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 59609425
2-[2-[3,5-Bis[2-(6-pyridin-2-ylpyridin-2-yl)phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 71127808

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (CID 159820322) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.
What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3cc(C)cc(C(F)(F)F)c3)c3c(c2-c2cc(C)cc(C(F)(F)F)c2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C([N+]#[C-])c2c(c(-c3ccccc3)c3c(c2-c2ccccn2)C(C#N)=C(C#N)/C3=C(\C#N)[N+]#[C-])/C1=C(\C#N)[N+]#[C-].[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1c(F)c(F)nc(F)c1F.[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2ccc([N+]#[C-])cn2)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1ccc(C#N)cn1.
What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The InChIKey is NMDNVWNVEUOQBC-HFGRUOERSA-N. The full InChI is InChI=1S/C46H10F8N8.C44H16N10.C42H10F8N8.C38H12F6N8.C33H9N9/c1-60-44-27(20-12-8-5-9-13-20)29(24(17-58)33-38(49)42(53)46(62-3)43(54)39(33)50)31-23(16-57)30-28(22(15-56)32(31)44)21(14-55)26(19-10-6-4-7-11-19)34(30)45(61-2)35-40(51)36(47)25(18-59)37(48)41(35)52;1-50-28-15-17-33(54-24-28)29(19-46)38-36(27-12-8-5-9-13-27)44(52-3)41-31(21-48)37-30(20-47)35(26-10-6-4-7-11-26)42(39(37)32(22-49)40(38)41)43(51-2)34-16-14-25(18-45)23-53-34;1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-21(15-53)27-25(20(14-52)29(28)37)19(13-51)23(17-9-5-3-6-10-17)31(27)38(56-2)32-35(45)41(49)58-42(50)36(32)46;1-17-7-19(11-21(9-17)37(39,40)41)27-30-24(14-46)23(13-45)29(25(15-47)49-3)32(30)28(20-8-18(2)10-22(12-20)38(42,43)44)33-31(26(16-48)50-4)35(51-5)36(52-6)34(27)33;1-38-22(16-36)25-19(14-34)20(15-35)26-27(21-12-8-9-13-42-21)31-30(24(29(25)26)18-10-6-5-7-11-18)28(23(17-37)39-2)32(40-3)33(31)41-4/h4-13H;4-17,23-24H;3-12H;7-12H,1-2H3;5-13H/b29-24+,45-34-;38-29+,43-42-;26-22+,38-31-;29-25-,31-26-;25-22-,28-23-.
What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 3515.95 g/mol, XLogP of 47.73, 16 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]-6,7-diisocyano-4,8-bis[3-methyl-5-(trifluoromethyl)phenyl]-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-4-phenyl-8-pyridin-2-yl-s-indacene-1,2-dicarbonitrile;(3Z,5E)-5-[cyano-(5-isocyano-2-pyridinyl)methylidene]-3-[(5-cyano-2-pyridinyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,5E)-5-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-7-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 159820322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).