bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide

C36H26BF4N10O4- — CID 87382461

IUPACbis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide
SMILESO=C(O)c1ncccc1-c1ccc(F)cc1F.O=C(O)c1ncccc1-c1ccc(F)cc1F.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C12H12BN8.2C12H7F2NO2/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17/h1-12H;2*1-6H,(H,16,17)/q-1;;
InChIKeyIKLJXZQYUIERHQ-UHFFFAOYSA-N
MW749.47 g/mol
LogP5.85
Rot. Bonds8

About bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide

bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide (PubChem CID 87382461) has the molecular formula C36H26BF4N10O4- and a molecular weight of 749.47 g/mol. Its IUPAC name is bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide
PubChem CID87382461
Molecular FormulaC36H26BF4N10O4-
Molecular Weight749.47 g/mol
Exact Mass749.22
IUPAC Namebis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide
SMILESO=C(O)c1ncccc1-c1ccc(F)cc1F.O=C(O)c1ncccc1-c1ccc(F)cc1F.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C12H12BN8.2C12H7F2NO2/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17/h1-12H;2*1-6H,(H,16,17)/q-1;;
InChIKeyIKLJXZQYUIERHQ-UHFFFAOYSA-N
XLogP5.85
TPSA171.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide?
The IUPAC name of bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide (CID 87382461) is bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide.
What is the SMILES notation for bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide?
The canonical SMILES for bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide is O=C(O)c1ncccc1-c1ccc(F)cc1F.O=C(O)c1ncccc1-c1ccc(F)cc1F.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide?
The InChIKey is IKLJXZQYUIERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN8.2C12H7F2NO2/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17/h1-12H;2*1-6H,(H,16,17)/q-1;;.
What are the key properties of bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide?
bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide has a molecular weight of 749.47 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2,4-difluorophenyl)pyridine-2-carboxylic acid);tetra(pyrazol-1-yl)boranuide is sourced from PubChem (CID 87382461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).