[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite

C37H62O6P2 — CID 87465083

IUPAC[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite
SMILESCCC(CC(CC)(COP(O)O)CC(CC)(COP(O)O)CC(CC)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C37H62O6P2/c1-11-28(30-19-15-17-21-32(30)34(5,6)7)23-36(13-3,26-42-44(38)39)25-37(14-4,27-43-45(40)41)24-29(12-2)31-20-16-18-22-33(31)35(8,9)10/h15-22,28-29,38-41H,11-14,23-27H2,1-10H3
InChIKeyCGIQYAWYLVWNJB-UHFFFAOYSA-N
MW664.85 g/mol
LogP10.39
Rot. Bonds18

About [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite

[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite (PubChem CID 87465083) has the molecular formula C37H62O6P2 and a molecular weight of 664.85 g/mol. Its IUPAC name is [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite.

Molecular Properties

Compound Name[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite
PubChem CID87465083
Molecular FormulaC37H62O6P2
Molecular Weight664.85 g/mol
Exact Mass664.40
IUPAC Name[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite
SMILESCCC(CC(CC)(COP(O)O)CC(CC)(COP(O)O)CC(CC)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C
InChIInChI=1S/C37H62O6P2/c1-11-28(30-19-15-17-21-32(30)34(5,6)7)23-36(13-3,26-42-44(38)39)25-37(14-4,27-43-45(40)41)24-29(12-2)31-20-16-18-22-33(31)35(8,9)10/h15-22,28-29,38-41H,11-14,23-27H2,1-10H3
InChIKeyCGIQYAWYLVWNJB-UHFFFAOYSA-N
XLogP10.39
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
CID 21491714
1-pentan-3-yl-2-(2-phenylpropan-2-yl)benzene
CID 173025915
2-amino-1-(2-tert-butylphenyl)ethanol
CID 18627964
bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 159990326
bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite
CID 87864775
4-amino-3-(2-tert-butylphenyl)butanoic acid
CID 84797586
1-(2-tert-butylphenyl)-N-ethylethanamine
CID 115765369
10-phenyldodecyl dihydrogen phosphite
CID 154182802
2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite
CID 140971376
2-[2-(2-tridecan-7-ylphenyl)propan-2-yl]phenol
CID 66866746
(2-tert-butylphenyl)-(2-ethoxyphenyl)methanamine
CID 115853781
3-amino-3-(2-tert-butylphenyl)propan-1-ol
CID 84779858

Frequently Asked Questions

What is the IUPAC name of [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite?
The IUPAC name of [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite (CID 87465083) is [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite.
What is the SMILES notation for [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite?
The canonical SMILES for [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite is CCC(CC(CC)(COP(O)O)CC(CC)(COP(O)O)CC(CC)c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.
What is the InChIKey of [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite?
The InChIKey is CGIQYAWYLVWNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O6P2/c1-11-28(30-19-15-17-21-32(30)34(5,6)7)23-36(13-3,26-42-44(38)39)25-37(14-4,27-43-45(40)41)24-29(12-2)31-20-16-18-22-33(31)35(8,9)10/h15-22,28-29,38-41H,11-14,23-27H2,1-10H3.
What are the key properties of [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite?
[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite has a molecular weight of 664.85 g/mol, XLogP of 10.39, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite is sourced from PubChem (CID 87465083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).