5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C150H179N10+5 — CID 159313757

IUPAC5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c(-c5ccccc5)[n+](C)c3c12)C(C)(C)C4(C)C.Cc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c[n+](C)c3c12)C(C)(C)C4(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C)C2(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C
InChIInChI=1S/C34H39N2.C33H37N2.2C28H35N2.C27H33N2/c1-20-16-18-25-29-26(20)23-17-19-24(32(3,4)5)21(2)27(23)31-35(10)28(22-14-12-11-13-15-22)30(36(29)31)34(8,9)33(25,6)7;1-20-24(31(2,3)4)19-18-22-23-16-13-17-25-28(23)35-29(33(7,8)32(25,5)6)27(21-14-11-10-12-15-21)34(9)30(35)26(20)22;2*1-16-11-13-20-24-22(16)18-12-14-19(26(3,4)5)17(2)23(18)25-29(10)15-21(30(24)25)28(8,9)27(20,6)7;1-16-19(25(2,3)4)14-13-17-18-11-10-12-20-23(18)29-21(27(7,8)26(20,5)6)15-28(9)24(29)22(16)17/h11-19H,1-10H3;10-19H,1-9H3;2*11-15H,1-10H3;10-15H,1-9H3/q5*+1/i;;1D3;;
InChIKeyLRXUXOMRFYURLW-WLFKTYQTSA-N
MW2125.17 g/mol
LogP35.48
Rot. Bonds3

About 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 159313757) has the molecular formula C150H179N10+5 and a molecular weight of 2125.17 g/mol. Its IUPAC name is 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID159313757
Molecular FormulaC150H179N10+5
Molecular Weight2125.17 g/mol
Exact Mass2123.45
IUPAC Name5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c(-c5ccccc5)[n+](C)c3c12)C(C)(C)C4(C)C.Cc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c[n+](C)c3c12)C(C)(C)C4(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C)C2(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C
InChIInChI=1S/C34H39N2.C33H37N2.2C28H35N2.C27H33N2/c1-20-16-18-25-29-26(20)23-17-19-24(32(3,4)5)21(2)27(23)31-35(10)28(22-14-12-11-13-15-22)30(36(29)31)34(8,9)33(25,6)7;1-20-24(31(2,3)4)19-18-22-23-16-13-17-25-28(23)35-29(33(7,8)32(25,5)6)27(21-14-11-10-12-15-21)34(9)30(35)26(20)22;2*1-16-11-13-20-24-22(16)18-12-14-19(26(3,4)5)17(2)23(18)25-29(10)15-21(30(24)25)28(8,9)27(20,6)7;1-16-19(25(2,3)4)14-13-17-18-11-10-12-20-23(18)29-21(27(7,8)26(20,5)6)15-28(9)24(29)22(16)17/h11-19H,1-10H3;10-19H,1-9H3;2*11-15H,1-10H3;10-15H,1-9H3/q5*+1/i;;1D3;;
InChIKeyLRXUXOMRFYURLW-WLFKTYQTSA-N
XLogP35.48
TPSA41.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002125.17
LogP ≤ 535.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,9,12,13,13,17-hexamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 161376676
4,7-dimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-3-phenyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12(26),13,15-octaene;4,7-dimethyl-13-(trideuteriomethyl)-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene;6,9,12,13,13-pentamethyl-10-phenyl-12,17-bis(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;4,7,13-trimethyl-27-aza-4-azoniaheptacyclo[15.4.4.22,12.01,17.06,11.05,27.016,26]heptacosa-2,4,6,8,10,12,14,16(26)-octaene
CID 161082890
5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 140932621
5,6,9,12,12,13,13-heptamethyl-10-phenyl-16-[2,4,6-tri(propan-2-yl)phenyl]-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 161103119
3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;6,9,10,12,12,13,13-heptamethyl-9-aza-19-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),10,14,16-octaene;6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium
CID 161012844
12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
CID 140855399
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
CID 140855336
11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 162781937
10-deuterio-12,13,13-trimethyl-17-(trideuteriomethyl)-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
CID 159384942
12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 170398465
CID 156667274
CID 156667274
1,26,26-trimethyl-14-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)oxy-19-(trideuteriomethyl)-10,24-diazaheptacyclo[20.3.1.03,8.09,25.011,24.012,17.018,23]hexacosa-3,5,7,9(25),10,12(17),13,15,18,20,22-undecaene
CID 156667377

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 159313757) is 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is Cc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c(-c5ccccc5)[n+](C)c3c12)C(C)(C)C4(C)C.Cc1c(C(C)(C)C)ccc2c3cccc4c3n3c(c[n+](C)c3c12)C(C)(C)C4(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c(-c3ccccc3)[n+]1C)C(C)(C)C2(C)C.Cc1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C.[2H]C([2H])([2H])c1ccc2c3c1c1ccc(C(C)(C)C)c(C)c1c1n3c(c[n+]1C)C(C)(C)C2(C)C.
What is the InChIKey of 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is LRXUXOMRFYURLW-WLFKTYQTSA-N. The full InChI is InChI=1S/C34H39N2.C33H37N2.2C28H35N2.C27H33N2/c1-20-16-18-25-29-26(20)23-17-19-24(32(3,4)5)21(2)27(23)31-35(10)28(22-14-12-11-13-15-22)30(36(29)31)34(8,9)33(25,6)7;1-20-24(31(2,3)4)19-18-22-23-16-13-17-25-28(23)35-29(33(7,8)32(25,5)6)27(21-14-11-10-12-15-21)34(9)30(35)26(20)22;2*1-16-11-13-20-24-22(16)18-12-14-19(26(3,4)5)17(2)23(18)25-29(10)15-21(30(24)25)28(8,9)27(20,6)7;1-16-19(25(2,3)4)14-13-17-18-11-10-12-20-23(18)29-21(27(7,8)26(20,5)6)15-28(9)24(29)22(16)17/h11-19H,1-10H3;10-19H,1-9H3;2*11-15H,1-10H3;10-15H,1-9H3/q5*+1/i;;1D3;;.
What are the key properties of 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 2125.17 g/mol, XLogP of 35.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13,17-heptamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-10-phenyl-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene;5-tert-butyl-6,9,12,12,13,13-hexamethyl-17-(trideuteriomethyl)-19-aza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 159313757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).