3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium

C31H27N2+ — CID 140964909

IUPAC3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N2/c1-22-14-10-12-20-28(22)32-23(2)30-31(25-15-6-4-7-16-25,26-17-8-5-9-18-26)27-19-11-13-21-29(27)33(30)24(32)3/h4-21H,1-3H3/q+1/i3D3
InChIKeyHCZIFTYJZQIZON-HPRDVNIFSA-N
MW430.59 g/mol
LogP6.38
Rot. Bonds4

About 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium

3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium (PubChem CID 140964909) has the molecular formula C31H27N2+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
PubChem CID140964909
Molecular FormulaC31H27N2+
Molecular Weight430.59 g/mol
Exact Mass430.24
IUPAC Name3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N2/c1-22-14-10-12-20-28(22)32-23(2)30-31(25-15-6-4-7-16-25,26-17-8-5-9-18-26)27-19-11-13-21-29(27)33(30)24(32)3/h4-21H,1-3H3/q+1/i3D3
InChIKeyHCZIFTYJZQIZON-HPRDVNIFSA-N
XLogP6.38
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.38
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

4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
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
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964404
4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965056
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
9,9-bis(2-methylphenyl)-10-phenylacridine
CID 59470095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium?
The IUPAC name of 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium (CID 140964909) is 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium is [2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1-c1ccccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium?
The InChIKey is HCZIFTYJZQIZON-HPRDVNIFSA-N. The full InChI is InChI=1S/C31H27N2/c1-22-14-10-12-20-28(22)32-23(2)30-31(25-15-6-4-7-16-25,26-17-8-5-9-18-26)27-19-11-13-21-29(27)33(30)24(32)3/h4-21H,1-3H3/q+1/i3D3.
What are the key properties of 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium?
3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium has a molecular weight of 430.59 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium is sourced from PubChem (CID 140964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).