1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene

C40H34F2O2P2 — CID 162411467

IUPAC1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene
SMILESO=P(CCc1cccc(F)c1-c1c(F)cccc1CCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34F2O2P2/c41-37-25-13-15-31(27-29-45(43,33-17-5-1-6-18-33)34-19-7-2-8-20-34)39(37)40-32(16-14-26-38(40)42)28-30-46(44,35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-26H,27-30H2
InChIKeyIVCKZQQVUCQXDS-UHFFFAOYSA-N
MW646.65 g/mol
LogP8.74
Rot. Bonds11

About 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene

1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene (PubChem CID 162411467) has the molecular formula C40H34F2O2P2 and a molecular weight of 646.65 g/mol. Its IUPAC name is 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene
PubChem CID162411467
Molecular FormulaC40H34F2O2P2
Molecular Weight646.65 g/mol
Exact Mass646.20
IUPAC Name1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene
SMILESO=P(CCc1cccc(F)c1-c1c(F)cccc1CCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34F2O2P2/c41-37-25-13-15-31(27-29-45(43,33-17-5-1-6-18-33)34-19-7-2-8-20-34)39(37)40-32(16-14-26-38(40)42)28-30-46(44,35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-26H,27-30H2
InChIKeyIVCKZQQVUCQXDS-UHFFFAOYSA-N
XLogP8.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
CID 157079624
2-(3-fluoro-2-phenylphenyl)acetic acid
CID 46314797
1-(2-chloroethyl)-3-fluoro-2-(2-fluorophenyl)benzene
CID 54444470
[2-dimethoxyphosphorylethyl(phenyl)phosphoryl]benzene
CID 15362204
2-(2,6-difluorophenyl)-1,3-difluorobenzene
CID 13068684
1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
1-(2-diphenylphosphorylethyl)-4-methylpiperazine
CID 785565
[2-ethoxyethyl(phenyl)phosphoryl]benzene
CID 2304634
(2-fluorophenyl)methylphosphonic acid
CID 14926086
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
[6-methoxyhexyl(phenyl)phosphoryl]benzene
CID 141463056

Frequently Asked Questions

What is the IUPAC name of 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene?
The IUPAC name of 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene (CID 162411467) is 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene.
What is the SMILES notation for 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene?
The canonical SMILES for 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene is O=P(CCc1cccc(F)c1-c1c(F)cccc1CCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene?
The InChIKey is IVCKZQQVUCQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2O2P2/c41-37-25-13-15-31(27-29-45(43,33-17-5-1-6-18-33)34-19-7-2-8-20-34)39(37)40-32(16-14-26-38(40)42)28-30-46(44,35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-26H,27-30H2.
What are the key properties of 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene?
1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene has a molecular weight of 646.65 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diphenylphosphorylethyl)-2-[2-(2-diphenylphosphorylethyl)-6-fluorophenyl]-3-fluorobenzene is sourced from PubChem (CID 162411467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).