4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol

C36H59OPS — CID 89356331

IUPAC4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
SMILESCCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(CC)(CCCCC)Pc2ccc(C)cc2CS)c1O
InChIInChI=1S/C36H59OPS/c1-11-14-16-18-27(5)35(9,10)30-23-29(34(6,7)8)24-31(33(30)37)36(13-3,21-17-15-12-2)38-32-20-19-26(4)22-28(32)25-39/h19-20,22-24,27,37-39H,11-18,21,25H2,1-10H3
InChIKeyLETJNGJMWSTVMG-UHFFFAOYSA-N
MW570.91 g/mol
LogP11.11
Rot. Bonds15

About 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol

4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol (PubChem CID 89356331) has the molecular formula C36H59OPS and a molecular weight of 570.91 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
PubChem CID89356331
Molecular FormulaC36H59OPS
Molecular Weight570.91 g/mol
Exact Mass570.40
IUPAC Name4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
SMILESCCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(CC)(CCCCC)Pc2ccc(C)cc2CS)c1O
InChIInChI=1S/C36H59OPS/c1-11-14-16-18-27(5)35(9,10)30-23-29(34(6,7)8)24-31(33(30)37)36(13-3,21-17-15-12-2)38-32-20-19-26(4)22-28(32)25-39/h19-20,22-24,27,37-39H,11-18,21,25H2,1-10H3
InChIKeyLETJNGJMWSTVMG-UHFFFAOYSA-N
XLogP11.11
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylhexan-2-yl]phenol
CID 89214627
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
CID 89356307
4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 71191539
4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
CID 71191462
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88968987
2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356185
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214509
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214506
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol (CID 89356331) is 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol is CCCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(CC)(CCCCC)Pc2ccc(C)cc2CS)c1O.
What is the InChIKey of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
The InChIKey is LETJNGJMWSTVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59OPS/c1-11-14-16-18-27(5)35(9,10)30-23-29(34(6,7)8)24-31(33(30)37)36(13-3,21-17-15-12-2)38-32-20-19-26(4)22-28(32)25-39/h19-20,22-24,27,37-39H,11-18,21,25H2,1-10H3.
What are the key properties of 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol?
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol has a molecular weight of 570.91 g/mol, XLogP of 11.11, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol is sourced from PubChem (CID 89356331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).