7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole

C37H38N3+ — CID 148974380

IUPAC7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
SMILESCc1cccc2cc(-c3ccccc3)n(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc[n+]3C)c12
InChIInChI=1S/C37H38N3/c1-25(2)32-22-31(28-15-9-7-10-16-28)23-33(26(3)4)36(32)39-21-20-38(6)37(39)40-34(29-17-11-8-12-18-29)24-30-19-13-14-27(5)35(30)40/h7-26H,1-6H3/q+1
InChIKeyNOESWRAUOLKBLU-UHFFFAOYSA-N
MW524.73 g/mol
LogP9.13
Rot. Bonds6

About 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole

7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole (PubChem CID 148974380) has the molecular formula C37H38N3+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole.

Molecular Properties

Compound Name7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
PubChem CID148974380
Molecular FormulaC37H38N3+
Molecular Weight524.73 g/mol
Exact Mass524.31
IUPAC Name7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
SMILESCc1cccc2cc(-c3ccccc3)n(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc[n+]3C)c12
InChIInChI=1S/C37H38N3/c1-25(2)32-22-31(28-15-9-7-10-16-28)23-33(26(3)4)36(32)39-21-20-38(6)37(39)40-34(29-17-11-8-12-18-29)24-30-19-13-14-27(5)35(30)40/h7-26H,1-6H3/q+1
InChIKeyNOESWRAUOLKBLU-UHFFFAOYSA-N
XLogP9.13
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
CID 158725369
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 159719171
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-(2,6-diphenylphenyl)-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium
CID 161217946
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159409771
9-[1-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methylcarbazole
CID 118041658
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
CID 123211062
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 123883372

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole?
The IUPAC name of 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole (CID 148974380) is 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole.
What is the SMILES notation for 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole?
The canonical SMILES for 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole is Cc1cccc2cc(-c3ccccc3)n(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc[n+]3C)c12.
What is the InChIKey of 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole?
The InChIKey is NOESWRAUOLKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N3/c1-25(2)32-22-31(28-15-9-7-10-16-28)23-33(26(3)4)36(32)39-21-20-38(6)37(39)40-34(29-17-11-8-12-18-29)24-30-19-13-14-27(5)35(30)40/h7-26H,1-6H3/q+1.
What are the key properties of 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole?
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole has a molecular weight of 524.73 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole is sourced from PubChem (CID 148974380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).