bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate

C32H34N4O3 — CID 139048910

IUPACbis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.COc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.O
InChIInChI=1S/2C16H16N2O.H2O/c2*1-10-11(2)15(19-3)9-8-12(10)16-17-13-6-4-5-7-14(13)18-16;/h2*4-9H,1-3H3,(H,17,18);1H2
InChIKeyZDJIOTQSKWWVEG-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.89
Rot. Bonds4

About bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate

bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate (PubChem CID 139048910) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate.

Molecular Properties

Compound Namebis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate
PubChem CID139048910
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Namebis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.COc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.O
InChIInChI=1S/2C16H16N2O.H2O/c2*1-10-11(2)15(19-3)9-8-12(10)16-17-13-6-4-5-7-14(13)18-16;/h2*4-9H,1-3H3,(H,17,18);1H2
InChIKeyZDJIOTQSKWWVEG-UHFFFAOYSA-N
XLogP6.89
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate 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 bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate?
The IUPAC name of bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate (CID 139048910) is bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate.
What is the SMILES notation for bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate?
The canonical SMILES for bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate is COc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.COc1ccc(-c2nc3ccccc3[nH]2)c(C)c1C.O.
What is the InChIKey of bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate?
The InChIKey is ZDJIOTQSKWWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O.H2O/c2*1-10-11(2)15(19-3)9-8-12(10)16-17-13-6-4-5-7-14(13)18-16;/h2*4-9H,1-3H3,(H,17,18);1H2.
What are the key properties of bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate?
bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate has a molecular weight of 522.65 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-methoxy-2,3-dimethylphenyl)-1H-benzimidazole);hydrate is sourced from PubChem (CID 139048910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).