(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide

C216H86F34N36 — CID 172941986

IUPAC(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)c(F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2C(F)(F)F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5C)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C40H18F6N6.C38H15F5N6.C36H18F6N6.C36H10F6N6.C34H15F5N6.C32H10F6N6/c1-19-5-9-25(30(13-19)40(44,45)46)22-7-11-27-29(16-22)34(32(18-48)50-4)38-36(27)52-37-33(31(17-47)49-3)28-15-21(6-10-26(28)35(37)51-38)24-12-8-23(14-20(24)2)39(41,42)43;1-18-12-19(6-10-28(18)39)20-4-8-23-25(13-20)32(30(16-44)46-2)36-34(23)48-37-33(31(17-45)47-3)26-14-21(5-9-24(26)35(37)49-36)22-7-11-29(40)27(15-22)38(41,42)43;1-17-4-8-23(28(12-17)36(40,41)42)20-6-10-25-27(15-20)32(48-44-3)34-31(25)46-33-29(45-16-43)26-14-19(5-9-24(26)30(33)47-34)22-11-7-21(13-18(22)2)35(37,38)39;1-45-27(13-43)29-21-7-15(17-9-23(37)31(41)24(38)10-17)3-5-19(21)33-35(29)47-34-20-6-4-16(18-11-25(39)32(42)26(40)12-18)8-22(20)30(36(34)48-33)28(14-44)46-2;1-16-11-17(5-9-26(16)35)18-3-8-22-24(13-18)31(45-41-2)33-30(22)43-32-28(42-15-40)23-12-19(4-7-21(23)29(32)44-33)20-6-10-27(36)25(14-20)34(37,38)39;1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h5-16H,1-2H3;4-15H,1H3;4-15H,1-2H3;3-12H;3-14H,1H3;2-11H/b33-31-,34-32+;32-30+,33-31-;45-29+,48-32+;29-27-,30-28+;42-28+,45-31+;41-27+,44-30+
InChIKeyCVNCTKMSDAJNIV-KDFCHGNVSA-N
MW3831.25 g/mol
LogP53.96
Rot. Bonds12

About (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide

(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide (PubChem CID 172941986) has the molecular formula C216H86F34N36 and a molecular weight of 3831.25 g/mol. Its IUPAC name is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide.

Molecular Properties

Compound Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide
PubChem CID172941986
Molecular FormulaC216H86F34N36
Molecular Weight3831.25 g/mol
Exact Mass3828.73
IUPAC Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)c(F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2C(F)(F)F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5C)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C40H18F6N6.C38H15F5N6.C36H18F6N6.C36H10F6N6.C34H15F5N6.C32H10F6N6/c1-19-5-9-25(30(13-19)40(44,45)46)22-7-11-27-29(16-22)34(32(18-48)50-4)38-36(27)52-37-33(31(17-47)49-3)28-15-21(6-10-26(28)35(37)51-38)24-12-8-23(14-20(24)2)39(41,42)43;1-18-12-19(6-10-28(18)39)20-4-8-23-25(13-20)32(30(16-44)46-2)36-34(23)48-37-33(31(17-45)47-3)26-14-21(5-9-24(26)35(37)49-36)22-7-11-29(40)27(15-22)38(41,42)43;1-17-4-8-23(28(12-17)36(40,41)42)20-6-10-25-27(15-20)32(48-44-3)34-31(25)46-33-29(45-16-43)26-14-19(5-9-24(26)30(33)47-34)22-11-7-21(13-18(22)2)35(37,38)39;1-45-27(13-43)29-21-7-15(17-9-23(37)31(41)24(38)10-17)3-5-19(21)33-35(29)47-34-20-6-4-16(18-11-25(39)32(42)26(40)12-18)8-22(20)30(36(34)48-33)28(14-44)46-2;1-16-11-17(5-9-26(16)35)18-3-8-22-24(13-18)31(45-41-2)33-30(22)43-32-28(42-15-40)23-12-19(4-7-21(23)29(32)44-33)20-6-10-27(36)25(14-20)34(37,38)39;1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h5-16H,1-2H3;4-15H,1H3;4-15H,1-2H3;3-12H;3-14H,1H3;2-11H/b33-31-,34-32+;32-30+,33-31-;45-29+,48-32+;29-27-,30-28+;42-28+,45-31+;41-27+,44-30+
InChIKeyCVNCTKMSDAJNIV-KDFCHGNVSA-N
XLogP53.96
TPSA482.19 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003831.25
LogP ≤ 553.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide with MolForge

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What is the IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide?
The IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide (CID 172941986) is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide.
What is the SMILES notation for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide?
The canonical SMILES for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)c(F)c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2C(F)(F)F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(F)c(F)c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5C)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide?
The InChIKey is CVNCTKMSDAJNIV-KDFCHGNVSA-N. The full InChI is InChI=1S/C40H18F6N6.C38H15F5N6.C36H18F6N6.C36H10F6N6.C34H15F5N6.C32H10F6N6/c1-19-5-9-25(30(13-19)40(44,45)46)22-7-11-27-29(16-22)34(32(18-48)50-4)38-36(27)52-37-33(31(17-47)49-3)28-15-21(6-10-26(28)35(37)51-38)24-12-8-23(14-20(24)2)39(41,42)43;1-18-12-19(6-10-28(18)39)20-4-8-23-25(13-20)32(30(16-44)46-2)36-34(23)48-37-33(31(17-45)47-3)26-14-21(5-9-24(26)35(37)49-36)22-7-11-29(40)27(15-22)38(41,42)43;1-17-4-8-23(28(12-17)36(40,41)42)20-6-10-25-27(15-20)32(48-44-3)34-31(25)46-33-29(45-16-43)26-14-19(5-9-24(26)30(33)47-34)22-11-7-21(13-18(22)2)35(37,38)39;1-45-27(13-43)29-21-7-15(17-9-23(37)31(41)24(38)10-17)3-5-19(21)33-35(29)47-34-20-6-4-16(18-11-25(39)32(42)26(40)12-18)8-22(20)30(36(34)48-33)28(14-44)46-2;1-16-11-17(5-9-26(16)35)18-3-8-22-24(13-18)31(45-41-2)33-30(22)43-32-28(42-15-40)23-12-19(4-7-21(23)29(32)44-33)20-6-10-27(36)25(14-20)34(37,38)39;1-40-44-30-20-7-14(16-10-23(35)26(38)24(36)11-16)3-5-18(20)29-32(30)43-28-17-4-2-13(15-8-21(33)25(37)22(34)9-15)6-19(17)27(41-12-39)31(28)42-29/h5-16H,1-2H3;4-15H,1H3;4-15H,1-2H3;3-12H;3-14H,1H3;2-11H/b33-31-,34-32+;32-30+,33-31-;45-29+,48-32+;29-27-,30-28+;42-28+,45-31+;41-27+,44-30+.
What are the key properties of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide?
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide has a molecular weight of 3831.25 g/mol, XLogP of 53.96, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(3,4,5-trifluorophenyl)-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;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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;[(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(3,4,5-trifluorophenyl)-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;[(20E)-20-isocyanoimino-7-[2-methyl-4-(trifluoromethyl)phenyl]-17-[4-methyl-2-(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]cyanamide is sourced from PubChem (CID 172941986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).