14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene

C₂₈₆H₁₆₅F₆N₂₇OS — CID 160557023

About 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene

14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene (PubChem CID 160557023) has the molecular formula C₂₈₆H₁₆₅F₆N₂₇OS and a molecular weight of 4147.75 g/mol. Its IUPAC name is 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 160557023
• Molecular Formula: C₂₈₆H₁₆₅F₆N₂₇OS
• Molecular Weight: 4147.75 g/mol
• Exact Mass: 4144.37
• IUPAC Name: 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene
• SMILES: COc1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.FC(F)(F)c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2cc4ccccc4cc2nc13.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)c([2H])c1[2H].[2H]c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.c1ccc(-n2c(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)nc3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)cc2)cc1
• InChI: InChI=1S/C45H28N4.C40H23N5.C39H23N3S.C34H18F3N3.C34H21N3O.2C33H19N3.C28H14F3N3/c1-3-15-35(16-4-1)47(36-17-5-2-6-18-36)37-21-19-29(20-22-37)34-24-39-38-23-30-11-7-9-13-32(30)26-41(38)49-44(39)43(28-34)48-42-27-33-14-10-8-12-31(33)25-40(42)46-45(48)49;1-2-14-29(15-3-1)43-34-17-9-8-16-32(34)41-39(43)28-19-31-30-18-24-10-4-6-12-26(24)21-35(30)45-38(31)37(23-28)44-36-22-27-13-7-5-11-25(27)20-33(36)42-40(44)45;1-2-12-30(13-3-1)43-31-16-14-24(15-17-31)29-19-33-32-18-25-8-4-6-10-27(25)21-35(32)42-38(33)37(23-29)41-36-22-28-11-7-5-9-26(28)20-34(36)40-39(41)42;35-34(36,37)25-11-9-19(10-12-25)24-14-27-26-13-20-5-1-3-7-22(20)16-29(26)40-32(27)31(18-24)39-30-17-23-8-4-2-6-21(23)15-28(30)38-33(39)40;1-38-26-12-10-20(11-13-26)25-15-28-27-14-21-6-2-4-8-23(21)17-30(27)37-33(28)32(19-25)36-31-18-24-9-5-3-7-22(24)16-29(31)35-34(36)37;2*1-2-8-20(9-3-1)25-15-27-26-14-21-10-4-6-12-23(21)17-29(26)36-32(27)31(19-25)35-30-18-24-13-7-5-11-22(24)16-28(30)34-33(35)36;29-28(30,31)19-13-21-20-9-15-5-1-3-7-17(15)11-23(20)34-26(21)25(14-19)33-24-12-18-8-4-2-6-16(18)10-22(24)32-27(33)34/h1-28H;1-23H;1-23H;1-18H;2-19H,1H3;2*1-19H;1-14H/i;;;;;1D,2D,3D,8D,9D;1D
• InChIKey: QYUZBXYCLWKVKL-TVNATANTSA-N
• XLogP: 75.00
• TPSA: 203.97 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 321
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4147.75
LogP ≤ 5	75.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene (CID 160557023) is 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene is COc1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.FC(F)(F)c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2cc4ccccc4cc2nc13.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)c([2H])c1[2H].[2H]c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3cc5ccccc5cc3nc24)cc1.c1ccc(-n2c(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)nc3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)cc2)cc1.

What is the InChIKey of 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is QYUZBXYCLWKVKL-TVNATANTSA-N. The full InChI is InChI=1S/C45H28N4.C40H23N5.C39H23N3S.C34H18F3N3.C34H21N3O.2C33H19N3.C28H14F3N3/c1-3-15-35(16-4-1)47(36-17-5-2-6-18-36)37-21-19-29(20-22-37)34-24-39-38-23-30-11-7-9-13-32(30)26-41(38)49-44(39)43(28-34)48-42-27-33-14-10-8-12-31(33)25-40(42)46-45(48)49;1-2-14-29(15-3-1)43-34-17-9-8-16-32(34)41-39(43)28-19-31-30-18-24-10-4-6-12-26(24)21-35(30)45-38(31)37(23-28)44-36-22-27-13-7-5-11-25(27)20-33(36)42-40(44)45;1-2-12-30(13-3-1)43-31-16-14-24(15-17-31)29-19-33-32-18-25-8-4-6-10-27(25)21-35(32)42-38(33)37(23-29)41-36-22-28-11-7-5-9-26(28)20-34(36)40-39(41)42;35-34(36,37)25-11-9-19(10-12-25)24-14-27-26-13-20-5-1-3-7-22(20)16-29(26)40-32(27)31(18-24)39-30-17-23-8-4-2-6-21(23)15-28(30)38-33(39)40;1-38-26-12-10-20(11-13-26)25-15-28-27-14-21-6-2-4-8-23(21)17-30(27)37-33(28)32(19-25)36-31-18-24-9-5-3-7-22(24)16-29(31)35-34(36)37;2*1-2-8-20(9-3-1)25-15-27-26-14-21-10-4-6-12-23(21)17-29(26)36-32(27)31(19-25)35-30-18-24-13-7-5-11-22(24)16-28(30)34-33(35)36;29-28(30,31)19-13-21-20-9-15-5-1-3-7-17(15)11-23(20)34-26(21)25(14-19)33-24-12-18-8-4-2-6-16(18)10-22(24)32-27(33)34/h1-28H;1-23H;1-23H;1-18H;2-19H,1H3;2*1-19H;1-14H/i;;;;;1D,2D,3D,8D,9D;1D;.

What are the key properties of 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene?

14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 4147.75 g/mol, XLogP of 75.00, 14 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-deuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;N,N-diphenyl-4-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)aniline;14-(4-methoxyphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(1-phenylbenzimidazol-2-yl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(4-phenylsulfanylphenyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-[4-(trifluoromethyl)phenyl]-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene;14-(trifluoromethyl)-1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 160557023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160557023 — identifiers, structure, computed properties (public domain)

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