3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate

C21H16ClNO5 — CID 12869629

IUPAC3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2oc[n+](-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H16NO.ClHO4/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-22(20)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1
InChIKeyHKLVQGWRQFZPFU-UHFFFAOYSA-M
MW397.81 g/mol
LogP0.13
Rot. Bonds3

About 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate

3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate (PubChem CID 12869629) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate.

Molecular Properties

Compound Name3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate
PubChem CID12869629
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2oc[n+](-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C21H16NO.ClHO4/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-22(20)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1
InChIKeyHKLVQGWRQFZPFU-UHFFFAOYSA-M
XLogP0.13
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-triphenylpyridin-1-ium chloride
CID 68518821
1-(4-bromophenyl)-2,3,4,5-tetraphenylpyridin-1-ium perchlorate
CID 56955557
1-phenylpyridin-1-ium perchlorate
CID 44786302
4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate
CID 56955523
3-methyl-4-phenyl-1,3-oxazol-3-ium-5-ol
CID 135052199
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2,6-diphenylselenopyran-1-ium perchlorate
CID 163609282
methane;1-phenyl-2-(2-phenylphenyl)benzene
CID 144789864
benzene;tris(1,1'-biphenyl)
CID 162155747
diphenyl-(1-phenylpyridin-1-ium-2-yl)phosphane
CID 102340205
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
4-chloro-3-methyl-2-phenylfuran
CID 11106212

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate?
The IUPAC name of 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate (CID 12869629) is 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate.
What is the SMILES notation for 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate?
The canonical SMILES for 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2oc[n+](-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate?
The InChIKey is HKLVQGWRQFZPFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16NO.ClHO4/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-22(20)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate?
3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate has a molecular weight of 397.81 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triphenyl-1,3-oxazol-3-ium perchlorate is sourced from PubChem (CID 12869629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).