6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

C41H36F4N3O+ — CID 169301071

IUPAC6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc(C(F)(F)F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2cc(F)ccc2[n+]1C
InChIInChI=1S/C41H36F4N3O/c1-23(2)31-19-28(26-10-8-7-9-11-26)20-32(24(3)4)38(31)48-36-21-30(42)16-17-35(36)47(6)40(48)33-22-37-34(18-25(33)5)46-39(49-37)27-12-14-29(15-13-27)41(43,44)45/h7-24H,1-6H3/q+1
InChIKeyRWGRNQTUBQJUCR-UHFFFAOYSA-N
MW662.75 g/mol
LogP11.31
Rot. Bonds6

About 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (PubChem CID 169301071) has the molecular formula C41H36F4N3O+ and a molecular weight of 662.75 g/mol. Its IUPAC name is 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
PubChem CID169301071
Molecular FormulaC41H36F4N3O+
Molecular Weight662.75 g/mol
Exact Mass662.28
IUPAC Name6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc(C(F)(F)F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2cc(F)ccc2[n+]1C
InChIInChI=1S/C41H36F4N3O/c1-23(2)31-19-28(26-10-8-7-9-11-26)20-32(24(3)4)38(31)48-36-21-30(42)16-17-35(36)47(6)40(48)33-22-37-34(18-25(33)5)46-39(49-37)27-12-14-29(15-13-27)41(43,44)45/h7-24H,1-6H3/q+1
InChIKeyRWGRNQTUBQJUCR-UHFFFAOYSA-N
XLogP11.31
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 511.31
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-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
CID 10414026
2-(1-Benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
CID 7109592
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[3-[4-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 59439666
[(3S)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579937
[(3R)-3-[[2-[4-(1,3-benzoxazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579938
(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784364
3-Amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784365
5-(Benzoxazol-2-yl)-1-(4-fluorophenyl)-2-methylbenzimidazole
CID 67498174
2-[2-Methyl-1-(oxan-4-yl)-4-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 67498630
5-(5-Trifluoromethylbenzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 67498675

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (CID 169301071) is 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is Cc1cc2nc(-c3ccc(C(F)(F)F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2cc(F)ccc2[n+]1C.
What is the InChIKey of 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The InChIKey is RWGRNQTUBQJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F4N3O/c1-23(2)31-19-28(26-10-8-7-9-11-26)20-32(24(3)4)38(31)48-36-21-30(42)16-17-35(36)47(6)40(48)33-22-37-34(18-25(33)5)46-39(49-37)27-12-14-29(15-13-27)41(43,44)45/h7-24H,1-6H3/q+1.
What are the key properties of 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole has a molecular weight of 662.75 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 169301071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).