(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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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

C212H72F40N36 — CID 172940973

About (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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

(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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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 (PubChem CID 172940973) has the molecular formula C212H72F40N36 and a molecular weight of 3883.08 g/mol. Its IUPAC name is (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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.

Molecular Properties

• Compound Name: (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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
• PubChem CID: 172940973
• Molecular Formula: C212H72F40N36
• Molecular Weight: 3883.08 g/mol
• Exact Mass: 3880.61
• IUPAC Name: (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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
• 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(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)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(-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(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)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
• InChI: InChI=1S/2C38H15F5N6.C36H6F10N6.2C34H15F5N6.C32H6F10N6/c1-18-12-19(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;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)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;1-16-11-17(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;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)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/h2*4-15H,1H3;3-8H;2*3-14H,1H3;2-7H/b2*32-30+,33-31-;21-17-,22-18+;2*42-28+,45-31+;45-27+,48-30+
• InChIKey: PYCDPDDENMTUJK-YTGXWIBKSA-N
• XLogP: 52.98
• TPSA: 482.19 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 288
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3883.08
LogP ≤ 5	52.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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?

The IUPAC name of (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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 (CID 172940973) is (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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.

What is the SMILES notation for (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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?

The canonical SMILES for (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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 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(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)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(-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(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)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(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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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?

The InChIKey is PYCDPDDENMTUJK-YTGXWIBKSA-N. The full InChI is InChI=1S/2C38H15F5N6.C36H6F10N6.2C34H15F5N6.C32H6F10N6/c1-18-12-19(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;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)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;1-16-11-17(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;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)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/h2*4-15H,1H3;3-8H;2*3-14H,1H3;2-7H/b2*32-30+,33-31-;21-17-,22-18+;2*42-28+,45-31+;45-27+,48-30+.

What are the key properties of (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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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?

(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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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 has a molecular weight of 3883.08 g/mol, XLogP of 52.98, 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(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-(2-fluoro-4-methylphenyl)-17-[2-fluoro-4-(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-(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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(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 is sourced from PubChem (CID 172940973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).