(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane

C20H10BF9 — CID 145237397

IUPAC(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
SMILESCc1cc(C)cc(B(c2c(F)cc(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C20H10BF9/c1-7-3-8(2)5-9(4-7)21(12-10(22)6-11(23)14(24)15(12)25)13-16(26)18(28)20(30)19(29)17(13)27/h3-6H,1-2H3
InChIKeyJPJVBVIBWMDAAT-UHFFFAOYSA-N
MW432.09 g/mol
LogP4.07
Rot. Bonds3

About (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane

(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane (PubChem CID 145237397) has the molecular formula C20H10BF9 and a molecular weight of 432.09 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
PubChem CID145237397
Molecular FormulaC20H10BF9
Molecular Weight432.09 g/mol
Exact Mass432.07
IUPAC Name(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
SMILESCc1cc(C)cc(B(c2c(F)cc(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C20H10BF9/c1-7-3-8(2)5-9(4-7)21(12-10(22)6-11(23)14(24)15(12)25)13-16(26)18(28)20(30)19(29)17(13)27/h3-6H,1-2H3
InChIKeyJPJVBVIBWMDAAT-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tris[2,3,4,6-tetrafluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]borane
CID 22500998
[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 174065330
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
bis(2,3,6-trifluoro-4-methylphenyl)-(2,4,6-trifluoro-3-methylphenyl)borane
CID 177045825
CID 172801487
CID 172801487
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
tris(3,4,5-trifluorophenyl)borane
CID 159623695
bis(2,3,4,5,6-pentafluorophenyl)-phenylborane
CID 11327649
(2,4-difluoro-5-methylphenyl)-bis(2,3,5,6-tetrafluorophenyl)borane
CID 177045807
toluene;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 86749282
(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
CID 174192227
magnesium;1,2,3,4,5-pentafluorobenzene;dibromide
CID 157145782

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane?
The IUPAC name of (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane (CID 145237397) is (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane.
What is the SMILES notation for (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane?
The canonical SMILES for (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane is Cc1cc(C)cc(B(c2c(F)cc(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane?
The InChIKey is JPJVBVIBWMDAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BF9/c1-7-3-8(2)5-9(4-7)21(12-10(22)6-11(23)14(24)15(12)25)13-16(26)18(28)20(30)19(29)17(13)27/h3-6H,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane?
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane has a molecular weight of 432.09 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane is sourced from PubChem (CID 145237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).