3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid

C28H16F4N3O2P — CID 158136591

IUPAC3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1P(c1ncccc1-c1cc(F)cc(F)c1)c1ncccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C28H16F4N3O2P/c29-18-10-16(11-19(30)14-18)22-4-1-8-34-26(22)38(24-6-3-7-33-25(24)28(36)37)27-23(5-2-9-35-27)17-12-20(31)15-21(32)13-17/h1-15H,(H,36,37)
InChIKeyFTKOXINBKVXZTC-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.22
Rot. Bonds6

About 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid

3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid (PubChem CID 158136591) has the molecular formula C28H16F4N3O2P and a molecular weight of 533.42 g/mol. Its IUPAC name is 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid
PubChem CID158136591
Molecular FormulaC28H16F4N3O2P
Molecular Weight533.42 g/mol
Exact Mass533.09
IUPAC Name3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1P(c1ncccc1-c1cc(F)cc(F)c1)c1ncccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C28H16F4N3O2P/c29-18-10-16(11-19(30)14-18)22-4-1-8-34-26(22)38(24-6-3-7-33-25(24)28(36)37)27-23(5-2-9-35-27)17-12-20(31)15-21(32)13-17/h1-15H,(H,36,37)
InChIKeyFTKOXINBKVXZTC-UHFFFAOYSA-N
XLogP5.22
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid (CID 158136591) is 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1P(c1ncccc1-c1cc(F)cc(F)c1)c1ncccc1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid?
The InChIKey is FTKOXINBKVXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F4N3O2P/c29-18-10-16(11-19(30)14-18)22-4-1-8-34-26(22)38(24-6-3-7-33-25(24)28(36)37)27-23(5-2-9-35-27)17-12-20(31)15-21(32)13-17/h1-15H,(H,36,37).
What are the key properties of 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid?
3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid has a molecular weight of 533.42 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158136591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).