(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

C164H63F75N10 — CID 158557906

IUPAC(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILES[C-]#[N+]/C(c1c(C)cc(C(F)(F)F)cc1C(F)(F)F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2cc(C)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C44H21F21N2.C42H20F18N2.C40H11F17N4.C38H11F19N2/c1-18-5-21(10-23(6-18)38(45,46)47)28-15-29(31(17-66)36-32(42(57,58)59)7-19(2)8-33(36)43(60,61)62)27(22-11-25(40(51,52)53)13-26(12-22)41(54,55)56)16-30(28)37(67-4)35-20(3)9-24(39(48,49)50)14-34(35)44(63,64)65;1-19-4-21(8-25(6-19)37(43,44)45)32-16-33(35(18-61)22-5-20(2)7-26(9-22)38(46,47)48)31(23-10-27(39(49,50)51)14-28(11-23)40(52,53)54)17-34(32)36(62-3)24-12-29(41(55,56)57)15-30(13-24)42(58,59)60;1-14-4-15(6-17(5-14)38(49,50)51)21-10-22(24(12-58)26-30(43)34(47)37(61-3)35(48)31(26)44)20(16-7-18(39(52,53)54)9-19(8-16)40(55,56)57)11-23(21)36(60-2)27-32(45)28(41)25(13-59)29(42)33(27)46;1-12-3-13(5-15(4-12)36(49,50)51)19-9-20(22(11-58)23-25(39)29(43)33(47)30(44)26(23)40)18(14-6-16(37(52,53)54)8-17(7-14)38(55,56)57)10-21(19)35(59-2)24-27(41)31(45)34(48)32(46)28(24)42/h5-16H,1-3H3;4-17H,1-2H3;4-11H,1H3;3-10H,1H3/b31-29+,37-30-;35-33+,36-34-;24-22+,36-23-;22-20+,35-21-
InChIKeyHQNALCIXQTVQKF-NSKXVXQQSA-N
MW3598.23 g/mol
LogP51.72
Rot. Bonds16

About (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (PubChem CID 158557906) has the molecular formula C164H63F75N10 and a molecular weight of 3598.23 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
PubChem CID158557906
Molecular FormulaC164H63F75N10
Molecular Weight3598.23 g/mol
Exact Mass3596.40
IUPAC Name(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILES[C-]#[N+]/C(c1c(C)cc(C(F)(F)F)cc1C(F)(F)F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2cc(C)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C44H21F21N2.C42H20F18N2.C40H11F17N4.C38H11F19N2/c1-18-5-21(10-23(6-18)38(45,46)47)28-15-29(31(17-66)36-32(42(57,58)59)7-19(2)8-33(36)43(60,61)62)27(22-11-25(40(51,52)53)13-26(12-22)41(54,55)56)16-30(28)37(67-4)35-20(3)9-24(39(48,49)50)14-34(35)44(63,64)65;1-19-4-21(8-25(6-19)37(43,44)45)32-16-33(35(18-61)22-5-20(2)7-26(9-22)38(46,47)48)31(23-10-27(39(49,50)51)14-28(11-23)40(52,53)54)17-34(32)36(62-3)24-12-29(41(55,56)57)15-30(13-24)42(58,59)60;1-14-4-15(6-17(5-14)38(49,50)51)21-10-22(24(12-58)26-30(43)34(47)37(61-3)35(48)31(26)44)20(16-7-18(39(52,53)54)9-19(8-16)40(55,56)57)11-23(21)36(60-2)27-32(45)28(41)25(13-59)29(42)33(27)46;1-12-3-13(5-15(4-12)36(49,50)51)19-9-20(22(11-58)23-25(39)29(43)33(47)30(44)26(23)40)18(14-6-16(37(52,53)54)8-17(7-14)38(55,56)57)10-21(19)35(59-2)24-27(41)31(45)34(48)32(46)28(24)42/h5-16H,1-3H3;4-17H,1-2H3;4-11H,1H3;3-10H,1H3/b31-29+,37-30-;35-33+,36-34-;24-22+,36-23-;22-20+,35-21-
InChIKeyHQNALCIXQTVQKF-NSKXVXQQSA-N
XLogP51.72
TPSA140.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms249
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003598.23
LogP ≤ 551.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile with MolForge

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Related Compounds

4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 158039361
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
(2Z)-2-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]-2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118121407
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158621562
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 158094807
4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158613948
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 161424627
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159512063
2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile
CID 118121433
5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 123719569

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (CID 158557906) is (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is [C-]#[N+]/C(c1c(C)cc(C(F)(F)F)cc1C(F)(F)F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(F)c(F)c2F)cc1-c1cc(C)cc(C(F)(F)F)c1.[C-]#[N+]/C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2cc(C)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The InChIKey is HQNALCIXQTVQKF-NSKXVXQQSA-N. The full InChI is InChI=1S/C44H21F21N2.C42H20F18N2.C40H11F17N4.C38H11F19N2/c1-18-5-21(10-23(6-18)38(45,46)47)28-15-29(31(17-66)36-32(42(57,58)59)7-19(2)8-33(36)43(60,61)62)27(22-11-25(40(51,52)53)13-26(12-22)41(54,55)56)16-30(28)37(67-4)35-20(3)9-24(39(48,49)50)14-34(35)44(63,64)65;1-19-4-21(8-25(6-19)37(43,44)45)32-16-33(35(18-61)22-5-20(2)7-26(9-22)38(46,47)48)31(23-10-27(39(49,50)51)14-28(11-23)40(52,53)54)17-34(32)36(62-3)24-12-29(41(55,56)57)15-30(13-24)42(58,59)60;1-14-4-15(6-17(5-14)38(49,50)51)21-10-22(24(12-58)26-30(43)34(47)37(61-3)35(48)31(26)44)20(16-7-18(39(52,53)54)9-19(8-16)40(55,56)57)11-23(21)36(60-2)27-32(45)28(41)25(13-59)29(42)33(27)46;1-12-3-13(5-15(4-12)36(49,50)51)19-9-20(22(11-58)23-25(39)29(43)33(47)30(44)26(23)40)18(14-6-16(37(52,53)54)8-17(7-14)38(55,56)57)10-21(19)35(59-2)24-27(41)31(45)34(48)32(46)28(24)42/h5-16H,1-3H3;4-17H,1-2H3;4-11H,1H3;3-10H,1H3/b31-29+,37-30-;35-33+,36-34-;24-22+,36-23-;22-20+,35-21-.
What are the key properties of (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile has a molecular weight of 3598.23 g/mol, XLogP of 51.72, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is sourced from PubChem (CID 158557906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).