10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C219H204F9N15 — CID 157083796

IUPAC10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(C)C.Cc1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(C)c(n13)C(C)(C)C2(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/2C28H26N2.C27H24N2.2C23H20F3N.C23H24N2.C23H23N.C22H19F3N2.C22H22N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;2*1-13-9-10-16-20-19(13)15-8-6-5-7-14(15)17-11-12-18(27(17)20)22(4,21(16,2)3)23(24,25)26;1-13-11-12-17-19-18(13)15-9-7-8-10-16(15)21-24-14(2)20(25(19)21)23(5,6)22(17,3)4;1-14-10-11-17-21-20(14)16-9-7-6-8-15(16)18-12-13-19(24(18)21)23(4,5)22(17,2)3;1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25;1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h2*6-16H,1-5H3;5-16H,1-4H3;2*5-12H,1-4H3;7-12H,1-6H3;6-13H,1-5H3;5-11H,1-4H3;6-12H,1-5H3/i1D3;;;1D3;;2*1D3;11D;12D
InChIKeyADVYFQDDGRMWIR-DDWVSBIGSA-N
MW3231.21 g/mol
LogP58.10
Rot. Bonds7

About 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 157083796) has the molecular formula C219H204F9N15 and a molecular weight of 3231.21 g/mol. Its IUPAC name is 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID157083796
Molecular FormulaC219H204F9N15
Molecular Weight3231.21 g/mol
Exact Mass3228.72
IUPAC Name10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(C)C.Cc1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(C)c(n13)C(C)(C)C2(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/2C28H26N2.C27H24N2.2C23H20F3N.C23H24N2.C23H23N.C22H19F3N2.C22H22N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;2*1-13-9-10-16-20-19(13)15-8-6-5-7-14(15)17-11-12-18(27(17)20)22(4,21(16,2)3)23(24,25)26;1-13-11-12-17-19-18(13)15-9-7-8-10-16(15)21-24-14(2)20(25(19)21)23(5,6)22(17,3)4;1-14-10-11-17-21-20(14)16-9-7-6-8-15(16)18-12-13-19(24(18)21)23(4,5)22(17,2)3;1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25;1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h2*6-16H,1-5H3;5-16H,1-4H3;2*5-12H,1-4H3;7-12H,1-6H3;6-13H,1-5H3;5-11H,1-4H3;6-12H,1-5H3/i1D3;;;1D3;;2*1D3;11D;12D
InChIKeyADVYFQDDGRMWIR-DDWVSBIGSA-N
XLogP58.10
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms243
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003231.21
LogP ≤ 558.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene with MolForge

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What is the IUPAC name of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 157083796) is 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is CC1(C)c2cccc3c4ccccc4c4nc(-c5ccccc5)c(n4c23)C1(C)C.Cc1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.Cc1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1ccc(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(C)c(n13)C(C)(C)C2(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C(F)(F)F)C4(C)C.[2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(C)(C)C4(C)C.
What is the InChIKey of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is ADVYFQDDGRMWIR-DDWVSBIGSA-N. The full InChI is InChI=1S/2C28H26N2.C27H24N2.2C23H20F3N.C23H24N2.C23H23N.C22H19F3N2.C22H22N2/c2*1-17-15-16-21-24-22(17)19-13-9-10-14-20(19)26-29-23(18-11-7-6-8-12-18)25(30(24)26)28(4,5)27(21,2)3;1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;2*1-13-9-10-16-20-19(13)15-8-6-5-7-14(15)17-11-12-18(27(17)20)22(4,21(16,2)3)23(24,25)26;1-13-11-12-17-19-18(13)15-9-7-8-10-16(15)21-24-14(2)20(25(19)21)23(5,6)22(17,3)4;1-14-10-11-17-21-20(14)16-9-7-6-8-15(16)18-12-13-19(24(18)21)23(4,5)22(17,2)3;1-12-9-10-15-18-17(12)13-7-5-6-8-14(13)19-26-11-16(27(18)19)21(4,20(15,2)3)22(23,24)25;1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3/h2*6-16H,1-5H3;5-16H,1-4H3;2*5-12H,1-4H3;7-12H,1-6H3;6-13H,1-5H3;5-11H,1-4H3;6-12H,1-5H3/i1D3;;;1D3;;2*1D3;11D;12D.
What are the key properties of 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 3231.21 g/mol, XLogP of 58.10, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-deuterio-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-deuterio-12,13,13,17-tetramethyl-12-(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13,17-pentamethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10,12,12,13,13-pentamethyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12,12,13,13-tetramethyl-10-phenyl-17-(trideuteriomethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetramethyl-17-(trideuteriomethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13,17-tetramethyl-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,13,13-trimethyl-17-(trideuteriomethyl)-12-(trifluoromethyl)-19-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 157083796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).