5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole

C42H20B2F18 — CID 139113275

IUPAC5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/2C21H10BF9/c2*23-19(24,25)11-9-14(20(26,27)28)18(15(10-11)21(29,30)31)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22/h2*1-10H
InChIKeyHYHMEQCKVVALKI-UHFFFAOYSA-N
MW888.21 g/mol
LogP10.48
Rot. Bonds2

About 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole

5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole (PubChem CID 139113275) has the molecular formula C42H20B2F18 and a molecular weight of 888.21 g/mol. Its IUPAC name is 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole.

Molecular Properties

Compound Name5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole
PubChem CID139113275
Molecular FormulaC42H20B2F18
Molecular Weight888.21 g/mol
Exact Mass888.15
IUPAC Name5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/2C21H10BF9/c2*23-19(24,25)11-9-14(20(26,27)28)18(15(10-11)21(29,30)31)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22/h2*1-10H
InChIKeyHYHMEQCKVVALKI-UHFFFAOYSA-N
XLogP10.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.21
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole?
The IUPAC name of 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole (CID 139113275) is 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole.
What is the SMILES notation for 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole?
The canonical SMILES for 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole is FC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2c3ccccc3-c3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole?
The InChIKey is HYHMEQCKVVALKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H10BF9/c2*23-19(24,25)11-9-14(20(26,27)28)18(15(10-11)21(29,30)31)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22/h2*1-10H.
What are the key properties of 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole?
5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole has a molecular weight of 888.21 g/mol, XLogP of 10.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole is sourced from PubChem (CID 139113275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).