1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium

C27H21N2Y- — CID 167338975

IUPAC1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium
SMILESCc1ccc(-c2[c-]cccc2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y]
InChIInChI=1S/C27H21N2.Y/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;/h3-11,13-18H,1-2H3;/q-1;
InChIKeyRYRSVUSMURCOLF-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.70
Rot. Bonds3

About 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium

1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium (PubChem CID 167338975) has the molecular formula C27H21N2Y- and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium
PubChem CID167338975
Molecular FormulaC27H21N2Y-
Molecular Weight462.39 g/mol
Exact Mass462.08
IUPAC Name1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium
SMILESCc1ccc(-c2[c-]cccc2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y]
InChIInChI=1S/C27H21N2.Y/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;/h3-11,13-18H,1-2H3;/q-1;
InChIKeyRYRSVUSMURCOLF-UHFFFAOYSA-N
XLogP5.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[4-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)benzene-2-id-1-yl]-9,9a-dihydro-5aH-benzo[g][1,3]benzoxazol-9-ide;yttrium
CID 176652023
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
2-methyl-1-(2-methyl-5-phenylbenzene-6-id-1-yl)-8H-isoquinolin-2-ium-8-ide;tungsten
CID 177081636
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
CID 167339211
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
ethane;phenylbenzene;yttrium
CID 161119758
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium?
The IUPAC name of 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium (CID 167338975) is 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium.
What is the SMILES notation for 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium?
The canonical SMILES for 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium is Cc1ccc(-c2[c-]cccc2)[c-]c1-c1n(-c2ccccc2)c2ccccc2[n+]1C.[Y].
What is the InChIKey of 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium?
The InChIKey is RYRSVUSMURCOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2.Y/c1-20-17-18-22(21-11-5-3-6-12-21)19-24(20)27-28(2)25-15-9-10-16-26(25)29(27)23-13-7-4-8-14-23;/h3-11,13-18H,1-2H3;/q-1;.
What are the key properties of 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium?
1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium has a molecular weight of 462.39 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium is sourced from PubChem (CID 167338975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).