4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine

C288H122F26N52O2 — CID 172985191

IUPAC4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(C)cc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12
InChIInChI=1S/C38H15F5N6.C38H17F3N6O.C38H17F3N6.C38H12F2N8.C34H15F5N6.C34H17F3N6O.C34H17F3N6.C34H12F2N8/c1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-37-33(31(17-45)47-3)29-14-20(5-7-27(29)35(37)49-36)22-10-23(38(41,42)43)15-25(40)12-22;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)48-38(39,40)41;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)38(39,40)41;1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21;1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)44-34(35,36)37;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)34(35,36)37;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19/h4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H;4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H/b3*32-30+,33-31-;33-31-,34-32+;44-30+,45-31-;2*42-30+,43-31-;43-31-,44-32+
InChIKeyXNPQIBUHTLAFOS-MHVIJFKFSA-N
MW4836.45 g/mol
LogP69.46
Rot. Bonds18

About 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine

4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine (PubChem CID 172985191) has the molecular formula C288H122F26N52O2 and a molecular weight of 4836.45 g/mol. Its IUPAC name is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine.

Molecular Properties

Compound Name4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine
PubChem CID172985191
Molecular FormulaC288H122F26N52O2
Molecular Weight4836.45 g/mol
Exact Mass4833.06
IUPAC Name4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(C)cc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12
InChIInChI=1S/C38H15F5N6.C38H17F3N6O.C38H17F3N6.C38H12F2N8.C34H15F5N6.C34H17F3N6O.C34H17F3N6.C34H12F2N8/c1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-37-33(31(17-45)47-3)29-14-20(5-7-27(29)35(37)49-36)22-10-23(38(41,42)43)15-25(40)12-22;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)48-38(39,40)41;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)38(39,40)41;1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21;1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)44-34(35,36)37;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)34(35,36)37;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19/h4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H;4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H/b3*32-30+,33-31-;33-31-,34-32+;44-30+,45-31-;2*42-30+,43-31-;43-31-,44-32+
InChIKeyXNPQIBUHTLAFOS-MHVIJFKFSA-N
XLogP69.46
TPSA639.96 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms368
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004836.45
LogP ≤ 569.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine?
The IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine (CID 172985191) is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine.
What is the SMILES notation for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine?
The canonical SMILES for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(C)cc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.
What is the InChIKey of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine?
The InChIKey is XNPQIBUHTLAFOS-MHVIJFKFSA-N. The full InChI is InChI=1S/C38H15F5N6.C38H17F3N6O.C38H17F3N6.C38H12F2N8.C34H15F5N6.C34H17F3N6O.C34H17F3N6.C34H12F2N8/c1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-37-33(31(17-45)47-3)29-14-20(5-7-27(29)35(37)49-36)22-10-23(38(41,42)43)15-25(40)12-22;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)48-38(39,40)41;1-20-6-4-7-21(14-20)23-10-12-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-13-27(29)35(37)47-36)22-8-5-9-25(15-22)38(39,40)41;1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21;1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)44-34(35,36)37;1-18-6-4-7-19(14-18)21-10-12-24-26(16-21)30(42-38-2)32-28(24)40-33-29(41-32)25-13-11-22(17-27(25)31(33)43-39-3)20-8-5-9-23(15-20)34(35,36)37;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19/h4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H;4-15H,1H3;4-17H,1H3;4-17H,1H3;4-15H/b3*32-30+,33-31-;33-31-,34-32+;44-30+,45-31-;2*42-30+,43-31-;43-31-,44-32+.
What are the key properties of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine?
4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine has a molecular weight of 4836.45 g/mol, XLogP of 69.46, 18 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-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-7-yl]-2-fluorobenzonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(3-methylphenyl)-17-[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;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[3-(trifluoromethoxy)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-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[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-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-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-7-yl]benzonitrile;7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine is sourced from PubChem (CID 172985191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).