13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene

C254H149F6N27OS — CID 161104264

IUPAC13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
SMILESCOc1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.FC(F)(F)c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)c([2H])c1[2H].[2H]c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.c1ccc(-n2c(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)nc3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1
InChIInChI=1S/C41H26N4.C36H21N5.C35H21N3S.C30H16F3N3.C30H19N3O.2C29H17N3.C24H12F3N3/c1-3-13-31(14-4-1)43(32-15-5-2-6-16-32)33-21-19-27(20-22-33)30-24-35-34-23-28-11-7-8-12-29(28)25-38(34)45-40(35)39(26-30)44-37-18-10-9-17-36(37)42-41(44)45;1-2-12-25(13-3-1)39-30-16-8-6-14-28(30)37-35(39)24-19-27-26-18-22-10-4-5-11-23(22)20-32(26)41-34(27)33(21-24)40-31-17-9-7-15-29(31)38-36(40)41;1-2-10-26(11-3-1)39-27-16-14-22(15-17-27)25-19-29-28-18-23-8-4-5-9-24(23)20-32(28)38-34(29)33(21-25)37-31-13-7-6-12-30(31)36-35(37)38;31-30(32,33)21-11-9-17(10-12-21)20-14-23-22-13-18-5-1-2-6-19(18)15-26(22)36-28(23)27(16-20)35-25-8-4-3-7-24(25)34-29(35)36;1-34-22-12-10-18(11-13-22)21-15-24-23-14-19-6-2-3-7-20(19)16-27(23)33-29(24)28(17-21)32-26-9-5-4-8-25(26)31-30(32)33;2*1-2-8-18(9-3-1)21-15-23-22-14-19-10-4-5-11-20(19)16-26(22)32-28(23)27(17-21)31-25-13-7-6-12-24(25)30-29(31)32;25-24(26,27)15-11-17-16-9-13-5-1-2-6-14(13)10-20(16)30-22(17)21(12-15)29-19-8-4-3-7-18(19)28-23(29)30/h1-26H;1-21H;1-21H;1-16H;2-17H,1H3;2*1-17H;1-12H/i;;;;;1D,2D,3D,8D,9D;1D;
InChIKeyUIVKOPIHQICIGQ-TVNATANTSA-N
MW3747.27 g/mol
LogP65.78
Rot. Bonds14

About 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene

13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene (PubChem CID 161104264) has the molecular formula C254H149F6N27OS and a molecular weight of 3747.27 g/mol. Its IUPAC name is 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
PubChem CID161104264
Molecular FormulaC254H149F6N27OS
Molecular Weight3747.27 g/mol
Exact Mass3744.24
IUPAC Name13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
SMILESCOc1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.FC(F)(F)c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)c([2H])c1[2H].[2H]c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.c1ccc(-n2c(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)nc3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1
InChIInChI=1S/C41H26N4.C36H21N5.C35H21N3S.C30H16F3N3.C30H19N3O.2C29H17N3.C24H12F3N3/c1-3-13-31(14-4-1)43(32-15-5-2-6-16-32)33-21-19-27(20-22-33)30-24-35-34-23-28-11-7-8-12-29(28)25-38(34)45-40(35)39(26-30)44-37-18-10-9-17-36(37)42-41(44)45;1-2-12-25(13-3-1)39-30-16-8-6-14-28(30)37-35(39)24-19-27-26-18-22-10-4-5-11-23(22)20-32(26)41-34(27)33(21-24)40-31-17-9-7-15-29(31)38-36(40)41;1-2-10-26(11-3-1)39-27-16-14-22(15-17-27)25-19-29-28-18-23-8-4-5-9-24(23)20-32(28)38-34(29)33(21-25)37-31-13-7-6-12-30(31)36-35(37)38;31-30(32,33)21-11-9-17(10-12-21)20-14-23-22-13-18-5-1-2-6-19(18)15-26(22)36-28(23)27(16-20)35-25-8-4-3-7-24(25)34-29(35)36;1-34-22-12-10-18(11-13-22)21-15-24-23-14-19-6-2-3-7-20(19)16-27(23)33-29(24)28(17-21)32-26-9-5-4-8-25(26)31-30(32)33;2*1-2-8-18(9-3-1)21-15-23-22-14-19-10-4-5-11-20(19)16-26(22)32-28(23)27(17-21)31-25-13-7-6-12-24(25)30-29(31)32;25-24(26,27)15-11-17-16-9-13-5-1-2-6-14(13)10-20(16)30-22(17)21(12-15)29-19-8-4-3-7-18(19)28-23(29)30/h1-26H;1-21H;1-21H;1-16H;2-17H,1H3;2*1-17H;1-12H/i;;;;;1D,2D,3D,8D,9D;1D;
InChIKeyUIVKOPIHQICIGQ-TVNATANTSA-N
XLogP65.78
TPSA203.97 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms289
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003747.27
LogP ≤ 565.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene with MolForge

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What is the IUPAC name of 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The IUPAC name of 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene (CID 161104264) is 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene.
What is the SMILES notation for 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The canonical SMILES for 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene is COc1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.FC(F)(F)c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2ccccc2nc13.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)c([2H])c1[2H].[2H]c1ccc(-c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.c1ccc(-n2c(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)nc3ccccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4ccccc4nc35)cc2)cc1.
What is the InChIKey of 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
The InChIKey is UIVKOPIHQICIGQ-TVNATANTSA-N. The full InChI is InChI=1S/C41H26N4.C36H21N5.C35H21N3S.C30H16F3N3.C30H19N3O.2C29H17N3.C24H12F3N3/c1-3-13-31(14-4-1)43(32-15-5-2-6-16-32)33-21-19-27(20-22-33)30-24-35-34-23-28-11-7-8-12-29(28)25-38(34)45-40(35)39(26-30)44-37-18-10-9-17-36(37)42-41(44)45;1-2-12-25(13-3-1)39-30-16-8-6-14-28(30)37-35(39)24-19-27-26-18-22-10-4-5-11-23(22)20-32(26)41-34(27)33(21-24)40-31-17-9-7-15-29(31)38-36(40)41;1-2-10-26(11-3-1)39-27-16-14-22(15-17-27)25-19-29-28-18-23-8-4-5-9-24(23)20-32(28)38-34(29)33(21-25)37-31-13-7-6-12-30(31)36-35(37)38;31-30(32,33)21-11-9-17(10-12-21)20-14-23-22-13-18-5-1-2-6-19(18)15-26(22)36-28(23)27(16-20)35-25-8-4-3-7-24(25)34-29(35)36;1-34-22-12-10-18(11-13-22)21-15-24-23-14-19-6-2-3-7-20(19)16-27(23)33-29(24)28(17-21)32-26-9-5-4-8-25(26)31-30(32)33;2*1-2-8-18(9-3-1)21-15-23-22-14-19-10-4-5-11-20(19)16-26(22)32-28(23)27(17-21)31-25-13-7-6-12-24(25)30-29(31)32;25-24(26,27)15-11-17-16-9-13-5-1-2-6-14(13)10-20(16)30-22(17)21(12-15)29-19-8-4-3-7-18(19)28-23(29)30/h1-26H;1-21H;1-21H;1-16H;2-17H,1H3;2*1-17H;1-12H/i;;;;;1D,2D,3D,8D,9D;1D;.
What are the key properties of 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene?
13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene has a molecular weight of 3747.27 g/mol, XLogP of 65.78, 14 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-deuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;N,N-diphenyl-4-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)aniline;13-(4-methoxyphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(2,3,4,5,6-pentadeuteriophenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(1-phenylbenzimidazol-2-yl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(4-phenylsulfanylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-[4-(trifluoromethyl)phenyl]-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene;13-(trifluoromethyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene is sourced from PubChem (CID 161104264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).