[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate

C35H40BrO2P — CID 139910842

IUPAC[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C35H40BrO2P/c1-26(37)38-33-31(34(2,3)4)23-27(24-32(33)35(5,6)7)25-39(36,28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-24H,25H2,1-7H3
InChIKeyHZBXYFXYRSHVHQ-UHFFFAOYSA-N
MW603.58 g/mol
LogP8.55
Rot. Bonds6

About [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate

[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate (PubChem CID 139910842) has the molecular formula C35H40BrO2P and a molecular weight of 603.58 g/mol. Its IUPAC name is [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
PubChem CID139910842
Molecular FormulaC35H40BrO2P
Molecular Weight603.58 g/mol
Exact Mass602.19
IUPAC Name[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C35H40BrO2P/c1-26(37)38-33-31(34(2,3)4)23-27(24-32(33)35(5,6)7)25-39(36,28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-24H,25H2,1-7H3
InChIKeyHZBXYFXYRSHVHQ-UHFFFAOYSA-N
XLogP8.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
CID 10880904
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
CID 10507616
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696

Frequently Asked Questions

What is the IUPAC name of [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate?
The IUPAC name of [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate (CID 139910842) is [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate.
What is the SMILES notation for [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate?
The canonical SMILES for [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate?
The InChIKey is HZBXYFXYRSHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrO2P/c1-26(37)38-33-31(34(2,3)4)23-27(24-32(33)35(5,6)7)25-39(36,28-17-11-8-12-18-28,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-24H,25H2,1-7H3.
What are the key properties of [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate?
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate has a molecular weight of 603.58 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate is sourced from PubChem (CID 139910842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).