1-bis(2,3-difluorophenyl)phosphorylpyrene

C28H15F4OP — CID 88865016

IUPAC1-bis(2,3-difluorophenyl)phosphorylpyrene
SMILESO=P(c1cccc(F)c1F)(c1cccc(F)c1F)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H15F4OP/c29-20-6-2-8-23(27(20)31)34(33,24-9-3-7-21(30)28(24)32)22-15-13-18-11-10-16-4-1-5-17-12-14-19(22)26(18)25(16)17/h1-15H
InChIKeyQIAXOFYLLMPAIU-UHFFFAOYSA-N
MW474.39 g/mol
LogP6.78
Rot. Bonds3

About 1-bis(2,3-difluorophenyl)phosphorylpyrene

1-bis(2,3-difluorophenyl)phosphorylpyrene (PubChem CID 88865016) has the molecular formula C28H15F4OP and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-bis(2,3-difluorophenyl)phosphorylpyrene.

Molecular Properties

Compound Name1-bis(2,3-difluorophenyl)phosphorylpyrene
PubChem CID88865016
Molecular FormulaC28H15F4OP
Molecular Weight474.39 g/mol
Exact Mass474.08
IUPAC Name1-bis(2,3-difluorophenyl)phosphorylpyrene
SMILESO=P(c1cccc(F)c1F)(c1cccc(F)c1F)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H15F4OP/c29-20-6-2-8-23(27(20)31)34(33,24-9-3-7-21(30)28(24)32)22-15-13-18-11-10-16-4-1-5-17-12-14-19(22)26(18)25(16)17/h1-15H
InChIKeyQIAXOFYLLMPAIU-UHFFFAOYSA-N
XLogP6.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bis(2,3-difluorophenyl)phosphorylpyrene?
The IUPAC name of 1-bis(2,3-difluorophenyl)phosphorylpyrene (CID 88865016) is 1-bis(2,3-difluorophenyl)phosphorylpyrene.
What is the SMILES notation for 1-bis(2,3-difluorophenyl)phosphorylpyrene?
The canonical SMILES for 1-bis(2,3-difluorophenyl)phosphorylpyrene is O=P(c1cccc(F)c1F)(c1cccc(F)c1F)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-bis(2,3-difluorophenyl)phosphorylpyrene?
The InChIKey is QIAXOFYLLMPAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F4OP/c29-20-6-2-8-23(27(20)31)34(33,24-9-3-7-21(30)28(24)32)22-15-13-18-11-10-16-4-1-5-17-12-14-19(22)26(18)25(16)17/h1-15H.
What are the key properties of 1-bis(2,3-difluorophenyl)phosphorylpyrene?
1-bis(2,3-difluorophenyl)phosphorylpyrene has a molecular weight of 474.39 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(2,3-difluorophenyl)phosphorylpyrene is sourced from PubChem (CID 88865016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).