5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium

C25H23N2+ — CID 140965169

IUPAC5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21
InChIInChI=1S/C25H23N2/c1-17-11-7-10-16-23(17)26-19(3)24-22-15-9-8-14-21(22)18(2)27(24)25(26)20-12-5-4-6-13-20/h4-16,18H,1-3H3/q+1/i18D
InChIKeyYELDANLICBBTIX-VAAKKRCDSA-N
MW352.48 g/mol
LogP5.64
Rot. Bonds2

About 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium

5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium (PubChem CID 140965169) has the molecular formula C25H23N2+ and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium.

Molecular Properties

Compound Name5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
PubChem CID140965169
Molecular FormulaC25H23N2+
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
SMILES[2H]C1(C)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21
InChIInChI=1S/C25H23N2/c1-17-11-7-10-16-23(17)26-19(3)24-22-15-9-8-14-21(22)18(2)27(24)25(26)20-12-5-4-6-13-20/h4-16,18H,1-3H3/q+1/i18D
InChIKeyYELDANLICBBTIX-VAAKKRCDSA-N
XLogP5.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.64
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-cyclohexyl-5-deuterio-1-methyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
CID 140964794
5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964758
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964527
1-cyclohexyl-2-(2,6-dimethylphenyl)-4-methyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140965151
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
2-tert-butyl-1,4-dimethyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140964863
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
4-methyl-3-(4-methylphenyl)-1-phenyl-4H-pyrrolo[1,2-a]indole
CID 139236545
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-methylphenyl)-6-phenylcarbazole
CID 164971938
9-deuterio-9-methylfluorene
CID 169301704
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The IUPAC name of 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium (CID 140965169) is 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium.
What is the SMILES notation for 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The canonical SMILES for 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium is [2H]C1(C)c2ccccc2-c2c(C)n(-c3ccccc3C)c(-c3ccccc3)[n+]21.
What is the InChIKey of 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
The InChIKey is YELDANLICBBTIX-VAAKKRCDSA-N. The full InChI is InChI=1S/C25H23N2/c1-17-11-7-10-16-23(17)26-19(3)24-22-15-9-8-14-21(22)18(2)27(24)25(26)20-12-5-4-6-13-20/h4-16,18H,1-3H3/q+1/i18D.
What are the key properties of 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium?
5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium has a molecular weight of 352.48 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium is sourced from PubChem (CID 140965169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).