benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium

C24H26ClN3OY-2 — CID 153345336

IUPACbenzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium
SMILESCc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.[CH2-]C(=O)CCC.[Y].[c-]1ccccc1
InChIInChI=1S/C13H12ClN3.C6H5.C5H9O.Y/c1-8-16-12-6-5-11(14)10(7-15)13(12)17(8)9-3-2-4-9;1-2-4-6-5-3-1;1-3-4-5(2)6;/h5-6,9H,2-4H2,1H3;1-5H;2-4H2,1H3;/q;2*-1;
InChIKeyAEAJPLJOOBXZCZ-UHFFFAOYSA-N
MW496.85 g/mol
LogP6.27
Rot. Bonds3

About benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium

benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium (PubChem CID 153345336) has the molecular formula C24H26ClN3OY-2 and a molecular weight of 496.85 g/mol. Its IUPAC name is benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium.

Molecular Properties

Compound Namebenzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium
PubChem CID153345336
Molecular FormulaC24H26ClN3OY-2
Molecular Weight496.85 g/mol
Exact Mass496.08
IUPAC Namebenzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium
SMILESCc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.[CH2-]C(=O)CCC.[Y].[c-]1ccccc1
InChIInChI=1S/C13H12ClN3.C6H5.C5H9O.Y/c1-8-16-12-6-5-11(14)10(7-15)13(12)17(8)9-3-2-4-9;1-2-4-6-5-3-1;1-3-4-5(2)6;/h5-6,9H,2-4H2,1H3;1-5H;2-4H2,1H3;/q;2*-1;
InChIKeyAEAJPLJOOBXZCZ-UHFFFAOYSA-N
XLogP6.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;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 benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium?
The IUPAC name of benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium (CID 153345336) is benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium.
What is the SMILES notation for benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium?
The canonical SMILES for benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium is Cc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.[CH2-]C(=O)CCC.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium?
The InChIKey is AEAJPLJOOBXZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3.C6H5.C5H9O.Y/c1-8-16-12-6-5-11(14)10(7-15)13(12)17(8)9-3-2-4-9;1-2-4-6-5-3-1;1-3-4-5(2)6;/h5-6,9H,2-4H2,1H3;1-5H;2-4H2,1H3;/q;2*-1;.
What are the key properties of benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium?
benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium has a molecular weight of 496.85 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium is sourced from PubChem (CID 153345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).