2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane

C39H40FOP — CID 71040120

IUPAC2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
SMILESCCCCC(C)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C39H40FOP/c1-3-4-24-39(2,42-37-23-15-14-22-36(37)40)35-28-33(25-30-16-8-5-9-17-30)27-34(26-31-18-10-6-11-19-31)38(35)41-29-32-20-12-7-13-21-32/h5-23,27-28,42H,3-4,24-26,29H2,1-2H3
InChIKeySETCKLUNKZTUHN-UHFFFAOYSA-N
MW574.72 g/mol
LogP10.00
Rot. Bonds13

About 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane

2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane (PubChem CID 71040120) has the molecular formula C39H40FOP and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane.

Molecular Properties

Compound Name2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
PubChem CID71040120
Molecular FormulaC39H40FOP
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
SMILESCCCCC(C)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C39H40FOP/c1-3-4-24-39(2,42-37-23-15-14-22-36(37)40)35-28-33(25-30-16-8-5-9-17-30)27-34(26-31-18-10-6-11-19-31)38(35)41-29-32-20-12-7-13-21-32/h5-23,27-28,42H,3-4,24-26,29H2,1-2H3
InChIKeySETCKLUNKZTUHN-UHFFFAOYSA-N
XLogP10.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-2-phenylmethoxyphenyl)butan-2-yl-(2-fluorophenyl)phosphane
CID 71040119
3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
CID 89214214
1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
CID 71191510
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
2,4-dibenzyl-6-[3-(2-fluorophenyl)phosphanylhexan-3-yl]phenol
CID 71040025
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]methanol
CID 71191686
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
CID 89356639
2-(5-benzyl-2-phenylmethoxyphenyl)butan-2-yl-methylphosphane
CID 71039912
3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
5-benzyl-1,3-dibutyl-2-fluorobenzene
CID 91423755

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane?
The IUPAC name of 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane (CID 71040120) is 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane.
What is the SMILES notation for 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane?
The canonical SMILES for 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane is CCCCC(C)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane?
The InChIKey is SETCKLUNKZTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FOP/c1-3-4-24-39(2,42-37-23-15-14-22-36(37)40)35-28-33(25-30-16-8-5-9-17-30)27-34(26-31-18-10-6-11-19-31)38(35)41-29-32-20-12-7-13-21-32/h5-23,27-28,42H,3-4,24-26,29H2,1-2H3.
What are the key properties of 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane?
2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane has a molecular weight of 574.72 g/mol, XLogP of 10.00, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane is sourced from PubChem (CID 71040120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).