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

C36H47N2+ — CID 140964659

IUPAC1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)-c1ccccc1C2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H47N2/c1-26-16-12-14-24-32(26)37-27(2)34-36(29-19-8-4-9-20-29,30-21-10-5-11-22-30)31-23-13-15-25-33(31)38(34)35(37)28-17-6-3-7-18-28/h12-16,23-25,28-30H,3-11,17-22H2,1-2H3/q+1
InChIKeyLWGNCJFHEOPECT-UHFFFAOYSA-N
MW507.79 g/mol
LogP9.18
Rot. Bonds4

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

1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium (PubChem CID 140964659) has the molecular formula C36H47N2+ and a molecular weight of 507.79 g/mol. Its IUPAC name is 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium.

Molecular Properties

Compound Name1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
PubChem CID140964659
Molecular FormulaC36H47N2+
Molecular Weight507.79 g/mol
Exact Mass507.37
IUPAC Name1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)-c1ccccc1C2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H47N2/c1-26-16-12-14-24-32(26)37-27(2)34-36(29-19-8-4-9-20-29,30-21-10-5-11-22-30)31-23-13-15-25-33(31)38(34)35(37)28-17-6-3-7-18-28/h12-16,23-25,28-30H,3-11,17-22H2,1-2H3/q+1
InChIKeyLWGNCJFHEOPECT-UHFFFAOYSA-N
XLogP9.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 59.18
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

4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
5-cyclohexyl-3-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964907
3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964508
3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964909
7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964867
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964527
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
4-cyclohexyl-2-(2,6-dimethylphenyl)-5-methyl-1-(2-methylphenyl)-3-phenylimidazol-1-ium
CID 140964760

Frequently Asked Questions

What is the IUPAC name of 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium?
The IUPAC name of 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium (CID 140964659) is 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium.
What is the SMILES notation for 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium?
The canonical SMILES for 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium is Cc1ccccc1-n1c(C)c2[n+](c1C1CCCCC1)-c1ccccc1C2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium?
The InChIKey is LWGNCJFHEOPECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2/c1-26-16-12-14-24-32(26)37-27(2)34-36(29-19-8-4-9-20-29,30-21-10-5-11-22-30)31-23-13-15-25-33(31)38(34)35(37)28-17-6-3-7-18-28/h12-16,23-25,28-30H,3-11,17-22H2,1-2H3/q+1.
What are the key properties of 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium?
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium has a molecular weight of 507.79 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium is sourced from PubChem (CID 140964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).