2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole

C37H22BF9 — CID 132600826

IUPAC2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H22BF9/c39-35(40,41)27-21-28(36(42,43)44)34(29(22-27)37(45,46)47)38-32(25-17-9-3-10-18-25)30(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(38)26-19-11-4-12-20-26/h1-22H
InChIKeyVAFRZZLIHJMKDR-UHFFFAOYSA-N
MW648.38 g/mol
LogP10.76
Rot. Bonds5

About 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole

2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole (PubChem CID 132600826) has the molecular formula C37H22BF9 and a molecular weight of 648.38 g/mol. Its IUPAC name is 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole.

Molecular Properties

Compound Name2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole
PubChem CID132600826
Molecular FormulaC37H22BF9
Molecular Weight648.38 g/mol
Exact Mass648.17
IUPAC Name2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H22BF9/c39-35(40,41)27-21-28(36(42,43)44)34(29(22-27)37(45,46)47)38-32(25-17-9-3-10-18-25)30(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(38)26-19-11-4-12-20-26/h1-22H
InChIKeyVAFRZZLIHJMKDR-UHFFFAOYSA-N
XLogP10.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.38
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole?
The IUPAC name of 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole (CID 132600826) is 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole.
What is the SMILES notation for 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole?
The canonical SMILES for 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole is FC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole?
The InChIKey is VAFRZZLIHJMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BF9/c39-35(40,41)27-21-28(36(42,43)44)34(29(22-27)37(45,46)47)38-32(25-17-9-3-10-18-25)30(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(38)26-19-11-4-12-20-26/h1-22H.
What are the key properties of 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole?
2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole has a molecular weight of 648.38 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole is sourced from PubChem (CID 132600826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).