1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium

C27H21N2Y- — CID 167339211

IUPAC1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
SMILESCc1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1n(-c2ccccc2)cc[n+]1C.[Y]
InChIInChI=1S/C27H21N2.Y/c1-20-12-13-24(23-15-14-21-8-6-7-9-22(21)18-23)19-26(20)27-28(2)16-17-29(27)25-10-4-3-5-11-25;/h3-17H,1-2H3;/q-1;
InChIKeyMHQXXJDLIGOMNI-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.70
Rot. Bonds3

About 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium

1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium (PubChem CID 167339211) has the molecular formula C27H21N2Y- and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
PubChem CID167339211
Molecular FormulaC27H21N2Y-
Molecular Weight462.39 g/mol
Exact Mass462.08
IUPAC Name1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
SMILESCc1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1n(-c2ccccc2)cc[n+]1C.[Y]
InChIInChI=1S/C27H21N2.Y/c1-20-12-13-24(23-15-14-21-8-6-7-9-22(21)18-23)19-26(20)27-28(2)16-17-29(27)25-10-4-3-5-11-25;/h3-17H,1-2H3;/q-1;
InChIKeyMHQXXJDLIGOMNI-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'}

Analyze 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium (CID 167339211) is 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium is Cc1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1n(-c2ccccc2)cc[n+]1C.[Y].
What is the InChIKey of 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium?
The InChIKey is MHQXXJDLIGOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2.Y/c1-20-12-13-24(23-15-14-21-8-6-7-9-22(21)18-23)19-26(20)27-28(2)16-17-29(27)25-10-4-3-5-11-25;/h3-17H,1-2H3;/q-1;.
What are the key properties of 1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium?
1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-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-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium is sourced from PubChem (CID 167339211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).