9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene

C34H21F2OP — CID 88865040

IUPAC9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene
SMILESO=P(c1ccc(F)cc1F)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C34H21F2OP/c35-24-17-18-32(31(36)21-24)38(37,33-19-22-9-1-3-11-25(22)27-13-5-7-15-29(27)33)34-20-23-10-2-4-12-26(23)28-14-6-8-16-30(28)34/h1-21H
InChIKeyBLQXULLWFCTZNO-UHFFFAOYSA-N
MW514.51 g/mol
LogP8.22
Rot. Bonds3

About 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene

9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene (PubChem CID 88865040) has the molecular formula C34H21F2OP and a molecular weight of 514.51 g/mol. Its IUPAC name is 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene.

Molecular Properties

Compound Name9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene
PubChem CID88865040
Molecular FormulaC34H21F2OP
Molecular Weight514.51 g/mol
Exact Mass514.13
IUPAC Name9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene
SMILESO=P(c1ccc(F)cc1F)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C34H21F2OP/c35-24-17-18-32(31(36)21-24)38(37,33-19-22-9-1-3-11-25(22)27-13-5-7-15-29(27)33)34-20-23-10-2-4-12-26(23)28-14-6-8-16-30(28)34/h1-21H
InChIKeyBLQXULLWFCTZNO-UHFFFAOYSA-N
XLogP8.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 58.22
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 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene?
The IUPAC name of 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene (CID 88865040) is 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene.
What is the SMILES notation for 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene?
The canonical SMILES for 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene is O=P(c1ccc(F)cc1F)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene?
The InChIKey is BLQXULLWFCTZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F2OP/c35-24-17-18-32(31(36)21-24)38(37,33-19-22-9-1-3-11-25(22)27-13-5-7-15-29(27)33)34-20-23-10-2-4-12-26(23)28-14-6-8-16-30(28)34/h1-21H.
What are the key properties of 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene?
9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene has a molecular weight of 514.51 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-difluorophenyl)-phenanthren-9-ylphosphoryl]phenanthrene is sourced from PubChem (CID 88865040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).