6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole

C34H26N3O+ — CID 157371212

IUPAC6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3ccccc3)oc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C34H26N3O/c1-23-17-22-28-32(38-33(35-28)26-13-7-4-8-14-26)31(23)34-36(2)29-15-9-10-16-30(29)37(34)27-20-18-25(19-21-27)24-11-5-3-6-12-24/h3-22H,1-2H3/q+1
InChIKeyXJIMERPWDQUKEL-UHFFFAOYSA-N
MW492.60 g/mol
LogP7.91
Rot. Bonds4

About 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole

6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 157371212) has the molecular formula C34H26N3O+ and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID157371212
Molecular FormulaC34H26N3O+
Molecular Weight492.60 g/mol
Exact Mass492.21
IUPAC Name6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3ccccc3)oc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C34H26N3O/c1-23-17-22-28-32(38-33(35-28)26-13-7-4-8-14-26)31(23)34-36(2)29-15-9-10-16-30(29)37(34)27-20-18-25(19-21-27)24-11-5-3-6-12-24/h3-22H,1-2H3/q+1
InChIKeyXJIMERPWDQUKEL-UHFFFAOYSA-N
XLogP7.91
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
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
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium
CID 167388191
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
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole (CID 157371212) is 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole is Cc1ccc2nc(-c3ccccc3)oc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is XJIMERPWDQUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N3O/c1-23-17-22-28-32(38-33(35-28)26-13-7-4-8-14-26)31(23)34-36(2)29-15-9-10-16-30(29)37(34)27-20-18-25(19-21-27)24-11-5-3-6-12-24/h3-22H,1-2H3/q+1.
What are the key properties of 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole?
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 492.60 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 157371212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).