2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane

C36H24B3F6N3 — CID 134958874

IUPAC2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane
SMILESFc1cccc(F)c1B1N(c2ccccc2)B(c2c(F)cccc2F)N(c2ccccc2)B(c2c(F)cccc2F)N1c1ccccc1
InChIInChI=1S/C36H24B3F6N3/c40-28-19-10-20-29(41)34(28)37-46(25-13-4-1-5-14-25)38(35-30(42)21-11-22-31(35)43)48(27-17-8-3-9-18-27)39(36-32(44)23-12-24-33(36)45)47(37)26-15-6-2-7-16-26/h1-24H
InChIKeyXNXPWVVFYCQXHV-UHFFFAOYSA-N
MW645.03 g/mol
LogP6.54
Rot. Bonds6

About 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane

2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane (PubChem CID 134958874) has the molecular formula C36H24B3F6N3 and a molecular weight of 645.03 g/mol. Its IUPAC name is 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane
PubChem CID134958874
Molecular FormulaC36H24B3F6N3
Molecular Weight645.03 g/mol
Exact Mass645.22
IUPAC Name2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane
SMILESFc1cccc(F)c1B1N(c2ccccc2)B(c2c(F)cccc2F)N(c2ccccc2)B(c2c(F)cccc2F)N1c1ccccc1
InChIInChI=1S/C36H24B3F6N3/c40-28-19-10-20-29(41)34(28)37-46(25-13-4-1-5-14-25)38(35-30(42)21-11-22-31(35)43)48(27-17-8-3-9-18-27)39(36-32(44)23-12-24-33(36)45)47(37)26-15-6-2-7-16-26/h1-24H
InChIKeyXNXPWVVFYCQXHV-UHFFFAOYSA-N
XLogP6.54
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane?
The IUPAC name of 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane (CID 134958874) is 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane.
What is the SMILES notation for 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane?
The canonical SMILES for 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane is Fc1cccc(F)c1B1N(c2ccccc2)B(c2c(F)cccc2F)N(c2ccccc2)B(c2c(F)cccc2F)N1c1ccccc1.
What is the InChIKey of 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane?
The InChIKey is XNXPWVVFYCQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24B3F6N3/c40-28-19-10-20-29(41)34(28)37-46(25-13-4-1-5-14-25)38(35-30(42)21-11-22-31(35)43)48(27-17-8-3-9-18-27)39(36-32(44)23-12-24-33(36)45)47(37)26-15-6-2-7-16-26/h1-24H.
What are the key properties of 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane?
2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane has a molecular weight of 645.03 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-difluorophenyl)-1,3,5-triphenyl-1,3,5,2,4,6-triazatriborinane is sourced from PubChem (CID 134958874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).