4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium

C30H31N2+ — CID 140965039

IUPAC4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)C(c1ccccc1)(C1CCCCC1)c1ccccc1-2
InChIInChI=1S/C30H31N2/c1-22-13-9-11-19-27(22)31-21-32-28-20-12-10-18-26(28)30(29(32)23(31)2,24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3,5-6,9-15,18-21,25H,4,7-8,16-17H2,1-2H3/q+1/i21D
InChIKeyOAFMIWBTBQNSCF-KRLANHAZSA-N
MW420.60 g/mol
LogP6.60
Rot. Bonds3

About 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium

4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium (PubChem CID 140965039) has the molecular formula C30H31N2+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium.

Molecular Properties

Compound Name4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium
PubChem CID140965039
Molecular FormulaC30H31N2+
Molecular Weight420.60 g/mol
Exact Mass420.25
IUPAC Name4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)C(c1ccccc1)(C1CCCCC1)c1ccccc1-2
InChIInChI=1S/C30H31N2/c1-22-13-9-11-19-27(22)31-21-32-28-20-12-10-18-26(28)30(29(32)23(31)2,24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3,5-6,9-15,18-21,25H,4,7-8,16-17H2,1-2H3/q+1/i21D
InChIKeyOAFMIWBTBQNSCF-KRLANHAZSA-N
XLogP6.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 140964526
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
9-cyclopentyl-9-phenylfluorene
CID 59853281
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
4-cyclopentyl-4-deuterio-3-methyl-2-(2-methylphenyl)-1-(trideuteriomethyl)imidazo[1,5-a]indol-2-ium;4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium;4-deuterio-3,4-dimethyl-2-(2-methylphenyl)-1-(trideuteriomethyl)imidazo[1,5-a]indol-2-ium;4-deuterio-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-2-ium;3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 159911528
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706662
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium?
The IUPAC name of 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium (CID 140965039) is 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium.
What is the SMILES notation for 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium?
The canonical SMILES for 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium is [2H]c1n2c(c(C)[n+]1-c1ccccc1C)C(c1ccccc1)(C1CCCCC1)c1ccccc1-2.
What is the InChIKey of 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium?
The InChIKey is OAFMIWBTBQNSCF-KRLANHAZSA-N. The full InChI is InChI=1S/C30H31N2/c1-22-13-9-11-19-27(22)31-21-32-28-20-12-10-18-26(28)30(29(32)23(31)2,24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3,5-6,9-15,18-21,25H,4,7-8,16-17H2,1-2H3/q+1/i21D.
What are the key properties of 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium?
4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium has a molecular weight of 420.60 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium is sourced from PubChem (CID 140965039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).