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

C42H34N3O+ — CID 157371218

IUPAC2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c2o1
InChIInChI=1S/C42H34N3O/c1-27-19-24-35-40(46-41(43-35)38-28(2)25-33(26-29(38)3)31-15-9-6-10-16-31)39(27)42-44(4)36-17-11-12-18-37(36)45(42)34-22-20-32(21-23-34)30-13-7-5-8-14-30/h5-26H,1-4H3/q+1
InChIKeyTVVNPVXLIVGQPO-UHFFFAOYSA-N
MW596.75 g/mol
LogP10.19
Rot. Bonds5

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

2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole (PubChem CID 157371218) has the molecular formula C42H34N3O+ and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
PubChem CID157371218
Molecular FormulaC42H34N3O+
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC Name2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c2o1
InChIInChI=1S/C42H34N3O/c1-27-19-24-35-40(46-41(43-35)38-28(2)25-33(26-29(38)3)31-15-9-6-10-16-31)39(27)42-44(4)36-17-11-12-18-37(36)45(42)34-22-20-32(21-23-34)30-13-7-5-8-14-30/h5-26H,1-4H3/q+1
InChIKeyTVVNPVXLIVGQPO-UHFFFAOYSA-N
XLogP10.19
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 510.19
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

6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
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-phenyl-1,3-benzoxazole
CID 158554098
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
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
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-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
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
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole (CID 157371218) is 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2ccc(C)c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c2o1.
What is the InChIKey of 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?
The InChIKey is TVVNPVXLIVGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N3O/c1-27-19-24-35-40(46-41(43-35)38-28(2)25-33(26-29(38)3)31-15-9-6-10-16-31)39(27)42-44(4)36-17-11-12-18-37(36)45(42)34-22-20-32(21-23-34)30-13-7-5-8-14-30/h5-26H,1-4H3/q+1.
What are the key properties of 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole has a molecular weight of 596.75 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 157371218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).