1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene

C38H21F2OP — CID 88865006

IUPAC1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene
SMILESO=P(c1ccc(F)cc1F)(c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H21F2OP/c39-28-15-20-34(31(40)21-28)42(41,32-18-13-26-9-7-22-3-1-5-24-11-16-29(32)37(26)35(22)24)33-19-14-27-10-8-23-4-2-6-25-12-17-30(33)38(27)36(23)25/h1-21H
InChIKeyCAANKLQFZPYJIA-UHFFFAOYSA-N
MW562.56 g/mol
LogP9.40
Rot. Bonds3

About 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene

1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene (PubChem CID 88865006) has the molecular formula C38H21F2OP and a molecular weight of 562.56 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene
PubChem CID88865006
Molecular FormulaC38H21F2OP
Molecular Weight562.56 g/mol
Exact Mass562.13
IUPAC Name1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene
SMILESO=P(c1ccc(F)cc1F)(c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H21F2OP/c39-28-15-20-34(31(40)21-28)42(41,32-18-13-26-9-7-22-3-1-5-24-11-16-29(32)37(26)35(22)24)33-19-14-27-10-8-23-4-2-6-25-12-17-30(33)38(27)36(23)25/h1-21H
InChIKeyCAANKLQFZPYJIA-UHFFFAOYSA-N
XLogP9.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 59.40
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-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene?
The IUPAC name of 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene (CID 88865006) is 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene?
The canonical SMILES for 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene is O=P(c1ccc(F)cc1F)(c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene?
The InChIKey is CAANKLQFZPYJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21F2OP/c39-28-15-20-34(31(40)21-28)42(41,32-18-13-26-9-7-22-3-1-5-24-11-16-29(32)37(26)35(22)24)33-19-14-27-10-8-23-4-2-6-25-12-17-30(33)38(27)36(23)25/h1-21H.
What are the key properties of 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene?
1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene has a molecular weight of 562.56 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-pyren-1-ylphosphoryl]pyrene is sourced from PubChem (CID 88865006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).