Question 1

What is the IUPAC name of (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?

Accepted Answer

The IUPAC name of (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) is (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.

Question 2

What is the SMILES notation for (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?

Accepted Answer

The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-c2nc3c(nc21)-c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(C)cc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)cc2)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+]/C(C#N)=C1\c2cc3c(cc2-c2cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5c(F)c(F)c(F)c(F)c5F)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3cc12.[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.

Question 3

What is the InChIKey of (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?

Accepted Answer

The InChIKey is KXWPRQONJJBFDZ-SMRKRKJJSA-N. The full InChI is InChI=1S/C54H28F6N4.C40H18F6N6.C40H19F3N4.C38H15F5N6.C36H6F10N6.C36H18F6N6.C36H19F3N4.C34H15F5N6.C32H6F10N6/c1-29-5-9-31(10-6-29)37-21-41-43-25-44-42-22-38(33-13-17-35(18-14-33)53(55,56)57)40(34-15-19-36(20-16-34)54(58,59)60)24-46(42)52(50(28-62)64-4)48(44)26-47(43)51(49(27-61)63-3)45(41)23-39(37)32-11-7-30(2)8-12-32;1-19-9-20(2)11-23(10-19)21-5-7-27-29(14-21)33(31(17-47)49-3)37-35(27)51-38-34(32(18-48)50-4)30-15-22(6-8-28(30)36(38)52-37)24-12-25(39(41,42)43)16-26(13-24)40(44,45)46;1-22-4-6-23(7-5-22)25-10-14-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-15-11-26(17-33(29)39(35)37(21-45)47-3)24-8-12-27(13-9-24)40(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;1-49-17(9-47)21-15-7-11(19-23(37)27(41)31(45)28(42)24(19)38)3-5-13(15)33-35(21)51-34-14-6-4-12(20-25(39)29(43)32(46)30(44)26(20)40)8-16(14)22(36(34)52-33)18(10-48)50-2;1-17-8-18(2)10-21(9-17)19-4-7-26-28(14-19)32(48-44-3)34-31(26)46-33-29(45-16-43)27-13-20(5-6-25(27)30(33)47-34)22-11-23(35(37,38)39)15-24(12-22)36(40,41)42;1-20-3-5-21(6-4-20)24-10-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-24)26-13-9-23(15-30(26)34(32)42-19-40)22-7-11-25(12-8-22)36(37,38)39;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;1-44-48-30-14-7-10(16-19(35)23(39)26(42)24(40)20(16)36)3-5-12(14)29-32(30)47-28-11-4-2-9(6-13(11)27(45-8-43)31(28)46-29)15-17(33)21(37)25(41)22(38)18(15)34/h5-26H,1-2H3;5-16H,1-2H3;4-19H,1H3;4-15H,1H3;3-8H;4-15H,1-2H3;3-18H,1H3;3-14H,1H3;2-7H/b51-49+,52-50-;33-31+,34-32-;38-36+,39-37-;32-30+,33-31-;21-17-,22-18+;45-29+,48-32+;42-34+,43-35+;42-28+,45-31+;45-27+,48-30+.

Question 4

What are the key properties of (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?

Accepted Answer

(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 has a molecular weight of 5999.19 g/mol, XLogP of 90.12, 20 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (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 is sourced from PubChem (CID 172936645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(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
PubChem CID	172936645
Molecular Formula	C346H144F54N48
Molecular Weight	5999.19 g/mol
Exact Mass	5995.19
IUPAC Name	(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
SMILES	[C-]#[N+]/C(C#N)=C1/c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-c2nc3c(nc21)-c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(C)cc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)cc2)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+]/C(C#N)=C1\c2cc3c(cc2-c2cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5c(F)c(F)c(F)c(F)c5F)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3cc12.[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
InChI	InChI=1S/C54H28F6N4.C40H18F6N6.C40H19F3N4.C38H15F5N6.C36H6F10N6.C36H18F6N6.C36H19F3N4.C34H15F5N6.C32H6F10N6/c1-29-5-9-31(10-6-29)37-21-41-43-25-44-42-22-38(33-13-17-35(18-14-33)53(55,56)57)40(34-15-19-36(20-16-34)54(58,59)60)24-46(42)52(50(28-62)64-4)48(44)26-47(43)51(49(27-61)63-3)45(41)23-39(37)32-11-7-30(2)8-12-32;1-19-9-20(2)11-23(10-19)21-5-7-27-29(14-21)33(31(17-47)49-3)37-35(27)51-38-34(32(18-48)50-4)30-15-22(6-8-28(30)36(38)52-37)24-12-25(39(41,42)43)16-26(13-24)40(44,45)46;1-22-4-6-23(7-5-22)25-10-14-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-15-11-26(17-33(29)39(35)37(21-45)47-3)24-8-12-27(13-9-24)40(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;1-49-17(9-47)21-15-7-11(19-23(37)27(41)31(45)28(42)24(19)38)3-5-13(15)33-35(21)51-34-14-6-4-12(20-25(39)29(43)32(46)30(44)26(20)40)8-16(14)22(36(34)52-33)18(10-48)50-2;1-17-8-18(2)10-21(9-17)19-4-7-26-28(14-19)32(48-44-3)34-31(26)46-33-29(45-16-43)27-13-20(5-6-25(27)30(33)47-34)22-11-23(35(37,38)39)15-24(12-22)36(40,41)42;1-20-3-5-21(6-4-20)24-10-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-24)26-13-9-23(15-30(26)34(32)42-19-40)22-7-11-25(12-8-22)36(37,38)39;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;1-44-48-30-14-7-10(16-19(35)23(39)26(42)24(40)20(16)36)3-5-12(14)29-32(30)47-28-11-4-2-9(6-13(11)27(45-8-43)31(28)46-29)15-17(33)21(37)25(41)22(38)18(15)34/h5-26H,1-2H3;5-16H,1-2H3;4-19H,1H3;4-15H,1H3;3-8H;4-15H,1-2H3;3-18H,1H3;3-14H,1H3;2-7H/b51-49+,52-50-;33-31+,34-32-;38-36+,39-37-;32-30+,33-31-;21-17-,22-18+;45-29+,48-32+;42-34+,43-35+;42-28+,45-31+;45-27+,48-30+
InChIKey	KXWPRQONJJBFDZ-SMRKRKJJSA-N
XLogP	90.12
TPSA	647.66 Å²
H-Bond Donors
H-Bond Acceptors	34
Rotatable Bonds	20
Heavy Atoms	448
Complexity	—

Rule	Value
MW ≤ 500	5999.19
LogP ≤ 5	90.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions