12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene

C34H36N3+ — CID 158505388

IUPAC12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
SMILESCc1ccc2c(n1)Cc1cc3c(cc1-2)[n+](C)c(-c1ccccc1C)n3-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H36N3/c1-20(2)25-13-10-14-26(21(3)4)33(25)37-32-18-24-17-30-28(16-15-23(6)35-30)29(24)19-31(32)36(7)34(37)27-12-9-8-11-22(27)5/h8-16,18-21H,17H2,1-7H3/q+1
InChIKeyWRKRKXBLMUEPKW-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.95
Rot. Bonds4

About 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene

12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene (PubChem CID 158505388) has the molecular formula C34H36N3+ and a molecular weight of 486.68 g/mol. Its IUPAC name is 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene.

Molecular Properties

Compound Name12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
PubChem CID158505388
Molecular FormulaC34H36N3+
Molecular Weight486.68 g/mol
Exact Mass486.29
IUPAC Name12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
SMILESCc1ccc2c(n1)Cc1cc3c(cc1-2)[n+](C)c(-c1ccccc1C)n3-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C34H36N3/c1-20(2)25-13-10-14-26(21(3)4)33(25)37-32-18-24-17-30-28(16-15-23(6)35-30)29(24)19-31(32)36(7)34(37)27-12-9-8-11-22(27)5/h8-16,18-21H,17H2,1-7H3/q+1
InChIKeyWRKRKXBLMUEPKW-UHFFFAOYSA-N
XLogP7.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
2,6,7-trimethyl-9H-indeno[2,1-b]pyridine
CID 59560989
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123135867
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465
7'-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,6,9,9-tetramethylindeno[2,1-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7,9-trimethyl-9-(trideuteriomethyl)indeno[2,1-b]pyridine;2,7,9,9-tetramethyl-8-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)indeno[2,1-b]pyridine
CID 159997927
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159935272

Frequently Asked Questions

What is the IUPAC name of 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene?
The IUPAC name of 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene (CID 158505388) is 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene.
What is the SMILES notation for 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene?
The canonical SMILES for 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene is Cc1ccc2c(n1)Cc1cc3c(cc1-2)[n+](C)c(-c1ccccc1C)n3-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene?
The InChIKey is WRKRKXBLMUEPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N3/c1-20(2)25-13-10-14-26(21(3)4)33(25)37-32-18-24-17-30-28(16-15-23(6)35-30)29(24)19-31(32)36(7)34(37)27-12-9-8-11-22(27)5/h8-16,18-21H,17H2,1-7H3/q+1.
What are the key properties of 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene?
12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene has a molecular weight of 486.68 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene is sourced from PubChem (CID 158505388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).