[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide

C28H23BF12O — CID 160573614

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide
SMILESCc1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)ccc2C)[O+]2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23BF12O/c1-16-9-19(26(33,34)35)12-22(10-16)29(42-7-3-4-8-42,24-15-18(25(30,31)32)6-5-17(24)2)23-13-20(27(36,37)38)11-21(14-23)28(39,40)41/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyRAVZJEGVNOUKOU-UHFFFAOYSA-N
MW614.28 g/mol
LogP7.69
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide

[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide (PubChem CID 160573614) has the molecular formula C28H23BF12O and a molecular weight of 614.28 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide
PubChem CID160573614
Molecular FormulaC28H23BF12O
Molecular Weight614.28 g/mol
Exact Mass614.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide
SMILESCc1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)ccc2C)[O+]2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23BF12O/c1-16-9-19(26(33,34)35)12-22(10-16)29(42-7-3-4-8-42,24-15-18(25(30,31)32)6-5-17(24)2)23-13-20(27(36,37)38)11-21(14-23)28(39,40)41/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyRAVZJEGVNOUKOU-UHFFFAOYSA-N
XLogP7.69
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.28
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
CID 157149244
[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
CID 174061597
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603392
bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanol
CID 59628696
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide (CID 160573614) is [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide is Cc1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)ccc2C)[O+]2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide?
The InChIKey is RAVZJEGVNOUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BF12O/c1-16-9-19(26(33,34)35)12-22(10-16)29(42-7-3-4-8-42,24-15-18(25(30,31)32)6-5-17(24)2)23-13-20(27(36,37)38)11-21(14-23)28(39,40)41/h5-6,9-15H,3-4,7-8H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide?
[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide has a molecular weight of 614.28 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide is sourced from PubChem (CID 160573614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).