5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole

C31H28N3O+ — CID 158935614

IUPAC5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
SMILESCc1ccc2oc(C(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C31H28N3O/c1-20(2)30-32-29-27(35-30)19-14-21(3)28(29)31-33(4)25-12-8-9-13-26(25)34(31)24-17-15-23(16-18-24)22-10-6-5-7-11-22/h5-20H,1-4H3/q+1
InChIKeyMLILNPSHRVVECW-UHFFFAOYSA-N
MW458.59 g/mol
LogP7.36
Rot. Bonds4

About 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole

5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole (PubChem CID 158935614) has the molecular formula C31H28N3O+ and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
PubChem CID158935614
Molecular FormulaC31H28N3O+
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
SMILESCc1ccc2oc(C(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C31H28N3O/c1-20(2)30-32-29-27(35-30)19-14-21(3)28(29)31-33(4)25-12-8-9-13-26(25)34(31)24-17-15-23(16-18-24)22-10-6-5-7-11-22/h5-20H,1-4H3/q+1
InChIKeyMLILNPSHRVVECW-UHFFFAOYSA-N
XLogP7.36
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935612
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
1-methyl-2-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzimidazol-1-ium
CID 167387993
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 167388050
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole (CID 158935614) is 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole is Cc1ccc2oc(C(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is MLILNPSHRVVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3O/c1-20(2)30-32-29-27(35-30)19-14-21(3)28(29)31-33(4)25-12-8-9-13-26(25)34(31)24-17-15-23(16-18-24)22-10-6-5-7-11-22/h5-20H,1-4H3/q+1.
What are the key properties of 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 458.59 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 158935614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).