(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile

C182H54F26N38 — CID 157378186

About (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 157378186) has the molecular formula C182H54F26N38 and a molecular weight of 3266.65 g/mol. Its IUPAC name is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 157378186
• Molecular Formula: C182H54F26N38
• Molecular Weight: 3266.65 g/mol
• Exact Mass: 3264.50
• IUPAC Name: (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C(F)(F)F)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C(F)(F)F)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(F)cc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-]
• InChI: InChI=1S/C46H16F8N6.C42H16F2N8.C34H6F12N8.2C30H8F2N8/c1-57-39(19-55)41-29-11-21(23-5-9-33(35(47)15-23)45(49,50)51)3-7-27(29)31-13-25-18-38-26(17-37(25)59-43(31)41)14-32-28-8-4-22(24-6-10-34(36(48)16-24)46(52,53)54)12-30(28)42(44(32)60-38)40(20-56)58-2;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-49-21(9-47)25-13-3-11(31(35,36)37)5-15(33(41,42)43)23(13)27-29(25)53-19-7-18-20(8-17(19)51-27)54-30-26(22(10-48)50-2)14-4-12(32(38,39)40)6-16(34(44,45)46)24(14)28(30)52-18;1-35-23(11-33)25-15-5-3-14(32)8-18(15)28-29(25)39-22-9-19-21(10-20(22)38-28)40-30-26(24(12-34)36-2)17-7-13(31)4-6-16(17)27(30)37-19;1-35-23(11-33)25-15-5-3-13(31)7-17(15)27-29(25)39-21-9-20-22(10-19(21)37-27)40-30-26(24(12-34)36-2)16-6-4-14(32)8-18(16)28(30)38-20/h3-18H;3-18H;3-8H;2*3-10H/b41-39-,42-40+;33-29-,34-30+;25-21-,26-22+;25-23+,26-24-;25-23-,26-24+
• InChIKey: BKOGZHCWUFBDFJ-MLMNUQBASA-N
• XLogP: 44.80
• TPSA: 513.52 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3266.65
LogP ≤ 5	44.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile (CID 157378186) is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C(F)(F)F)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C(F)(F)F)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(F)cc2-c2nc3cc4nc5c(nc4cc3nc21)-c1cc(F)ccc1/C5=C(/C#N)[N+]#[C-].

What is the InChIKey of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The InChIKey is BKOGZHCWUFBDFJ-MLMNUQBASA-N. The full InChI is InChI=1S/C46H16F8N6.C42H16F2N8.C34H6F12N8.2C30H8F2N8/c1-57-39(19-55)41-29-11-21(23-5-9-33(35(47)15-23)45(49,50)51)3-7-27(29)31-13-25-18-38-26(17-37(25)59-43(31)41)14-32-28-8-4-22(24-6-10-34(36(48)16-24)46(52,53)54)12-30(28)42(44(32)60-38)40(20-56)58-2;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-49-21(9-47)25-13-3-11(31(35,36)37)5-15(33(41,42)43)23(13)27-29(25)53-19-7-18-20(8-17(19)51-27)54-30-26(22(10-48)50-2)14-4-12(32(38,39)40)6-16(34(44,45)46)24(14)28(30)52-18;1-35-23(11-33)25-15-5-3-14(32)8-18(15)28-29(25)39-22-9-19-21(10-20(22)38-28)40-30-26(24(12-34)36-2)17-7-13(31)4-6-16(17)27(30)37-19;1-35-23(11-33)25-15-5-3-13(31)7-17(15)27-29(25)39-21-9-20-22(10-19(21)37-27)40-30-26(24(12-34)36-2)16-6-4-14(32)8-18(16)28(30)38-20/h3-18H;3-18H;3-8H;2*3-10H/b41-39-,42-40+;33-29-,34-30+;25-21-,26-22+;25-23+,26-24-;25-23-,26-24+.

What are the key properties of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 3266.65 g/mol, XLogP of 44.80, 4 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 157378186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).