[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

C106H53F19N20 — CID 172957786

IUPAC[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/C=C(c2cc(C)cc(F)c2)/C(=N/C#N)C=C1c1cc(F)cc(F)c1.[C-]#[N+]/N=C1/C=C(c2ccc(C(F)(F)F)cc2)/C(=N/C#N)C=C1c1ccc(C)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2)/C(=N/C#N)C=C1c1ccc(F)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2F)/C(=N/C#N)C=C1c1ccc(F)cc1F.[C-]#[N+]N=C1C=C(c2c(F)c(F)c(C)c(F)c2F)/C(=N/C#N)C=C1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H13F3N4.C21H5F9N4.2C21H11F3N4.C21H13FN4/c1-14-3-5-15(6-4-14)19-11-20(28-13-26)18(12-21(19)29-27-2)16-7-9-17(10-8-16)22(23,24)25;1-6-13(22)15(24)11(16(25)14(6)23)7-4-10(34-32-2)8(3-9(7)33-5-31)12-17(26)19(28)21(30)20(29)18(12)27;1-12-3-13(5-15(22)4-12)18-10-21(28-26-2)19(9-20(18)27-11-25)14-6-16(23)8-17(24)7-14;1-12-3-5-14(18(23)7-12)16-10-21(28-26-2)17(9-20(16)27-11-25)15-6-4-13(22)8-19(15)24;1-14-3-5-15(6-4-14)18-12-21(26-24-2)19(11-20(18)25-13-23)16-7-9-17(22)10-8-16/h3-12H,1H3;3-4H,1H3;2*3-10H,1H3;3-12H,1H3/b28-20+,29-21-;33-9+,34-10?;2*27-20+,28-21-;25-20+,26-21-
InChIKeyIJAYIAOZMRHAFC-KENAIZOGSA-N
MW1967.69 g/mol
LogP26.61
Rot. Bonds10

About [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 172957786) has the molecular formula C106H53F19N20 and a molecular weight of 1967.69 g/mol. Its IUPAC name is [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID172957786
Molecular FormulaC106H53F19N20
Molecular Weight1967.69 g/mol
Exact Mass1966.45
IUPAC Name[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/C=C(c2cc(C)cc(F)c2)/C(=N/C#N)C=C1c1cc(F)cc(F)c1.[C-]#[N+]/N=C1/C=C(c2ccc(C(F)(F)F)cc2)/C(=N/C#N)C=C1c1ccc(C)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2)/C(=N/C#N)C=C1c1ccc(F)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2F)/C(=N/C#N)C=C1c1ccc(F)cc1F.[C-]#[N+]N=C1C=C(c2c(F)c(F)c(C)c(F)c2F)/C(=N/C#N)C=C1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H13F3N4.C21H5F9N4.2C21H11F3N4.C21H13FN4/c1-14-3-5-15(6-4-14)19-11-20(28-13-26)18(12-21(19)29-27-2)16-7-9-17(10-8-16)22(23,24)25;1-6-13(22)15(24)11(16(25)14(6)23)7-4-10(34-32-2)8(3-9(7)33-5-31)12-17(26)19(28)21(30)20(29)18(12)27;1-12-3-13(5-15(22)4-12)18-10-21(28-26-2)19(9-20(18)27-11-25)14-6-16(23)8-17(24)7-14;1-12-3-5-14(18(23)7-12)16-10-21(28-26-2)17(9-20(16)27-11-25)15-6-4-13(22)8-19(15)24;1-14-3-5-15(6-4-14)18-12-21(26-24-2)19(11-20(18)25-13-23)16-7-9-17(22)10-8-16/h3-12H,1H3;3-4H,1H3;2*3-10H,1H3;3-12H,1H3/b28-20+,29-21-;33-9+,34-10?;2*27-20+,28-21-;25-20+,26-21-
InChIKeyIJAYIAOZMRHAFC-KENAIZOGSA-N
XLogP26.61
TPSA264.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.69
LogP ≤ 526.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide with MolForge

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Related Compounds

[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
CID 118121487
[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide
CID 172917897
1,2,4,5-tetrafluoro-3-methyl-6-[4-(trifluoromethyl)phenyl]benzene
CID 134628457
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
(2E)-2-[(20Z)-17-[3,5-bis(trifluoromethyl)phenyl]-20-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-7-[3,5-bis(trifluoromethyl)phenyl]-17-(3,5-dimethylphenyl)-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,3-bis(4-methylphenyl)-7,8-bis[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,3,4,5,6-pentafluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-fluoro-3-methylphenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(20E)-17-(4-fluoro-3-methylphenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-7,17-bis(2,3,4,5,6-pentafluorophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 172936645
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3(15),4,6(11),7,9,13,16,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;[(26E)-26-isocyanoimino-23-(4-methylphenyl)-9-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 172971870
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
[(6E)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-2,8-bis(3,5-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3,4-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(3-fluoro-5-methylphenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-8-(3-fluoro-5-methylphenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 172971170
1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene
CID 158653499
2-(3,5-difluoro-2-methylphenyl)-3-(3,5-difluorophenyl)-5-(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trifluoromethyl)phenyl]-3,5-bis[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium
CID 160771049
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
[2,7-bis[2-fluoro-4-(trifluoromethyl)phenyl]fluoren-9-ylidene]cyanamide
CID 88562664

Frequently Asked Questions

What is the IUPAC name of [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 172957786) is [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is [C-]#[N+]/N=C1/C=C(c2cc(C)cc(F)c2)/C(=N/C#N)C=C1c1cc(F)cc(F)c1.[C-]#[N+]/N=C1/C=C(c2ccc(C(F)(F)F)cc2)/C(=N/C#N)C=C1c1ccc(C)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2)/C(=N/C#N)C=C1c1ccc(F)cc1.[C-]#[N+]/N=C1/C=C(c2ccc(C)cc2F)/C(=N/C#N)C=C1c1ccc(F)cc1F.[C-]#[N+]N=C1C=C(c2c(F)c(F)c(C)c(F)c2F)/C(=N/C#N)C=C1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is IJAYIAOZMRHAFC-KENAIZOGSA-N. The full InChI is InChI=1S/C22H13F3N4.C21H5F9N4.2C21H11F3N4.C21H13FN4/c1-14-3-5-15(6-4-14)19-11-20(28-13-26)18(12-21(19)29-27-2)16-7-9-17(10-8-16)22(23,24)25;1-6-13(22)15(24)11(16(25)14(6)23)7-4-10(34-32-2)8(3-9(7)33-5-31)12-17(26)19(28)21(30)20(29)18(12)27;1-12-3-13(5-15(22)4-12)18-10-21(28-26-2)19(9-20(18)27-11-25)14-6-16(23)8-17(24)7-14;1-12-3-5-14(18(23)7-12)16-10-21(28-26-2)17(9-20(16)27-11-25)15-6-4-13(22)8-19(15)24;1-14-3-5-15(6-4-14)18-12-21(26-24-2)19(11-20(18)25-13-23)16-7-9-17(22)10-8-16/h3-12H,1H3;3-4H,1H3;2*3-10H,1H3;3-12H,1H3/b28-20+,29-21-;33-9+,34-10?;2*27-20+,28-21-;25-20+,26-21-.
What are the key properties of [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 1967.69 g/mol, XLogP of 26.61, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 172957786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).