1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane

C52H93O3P — CID 66671601

IUPAC1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane
SMILESCCCCCCCCCCCCCP(O)(O)(CCCCCCCCCCCCC)OC(CCC)(c1cc(C)ccc1C(C)(C)C)c1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C52H93O3P/c1-12-15-17-19-21-23-25-27-29-31-33-40-56(53,54,41-34-32-30-28-26-24-22-20-18-16-13-2)55-52(39-14-3,48-42-44(4)35-37-46(48)50(6,7)8)49-43-45(5)36-38-47(49)51(9,10)11/h35-38,42-43,53-54H,12-34,39-41H2,1-11H3
InChIKeyVPDHNKOJGQRJBR-UHFFFAOYSA-N
MW797.29 g/mol
LogP16.86
Rot. Bonds30

About 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane

1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane (PubChem CID 66671601) has the molecular formula C52H93O3P and a molecular weight of 797.29 g/mol. Its IUPAC name is 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane.

Molecular Properties

Compound Name1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane
PubChem CID66671601
Molecular FormulaC52H93O3P
Molecular Weight797.29 g/mol
Exact Mass796.69
IUPAC Name1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane
SMILESCCCCCCCCCCCCCP(O)(O)(CCCCCCCCCCCCC)OC(CCC)(c1cc(C)ccc1C(C)(C)C)c1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C52H93O3P/c1-12-15-17-19-21-23-25-27-29-31-33-40-56(53,54,41-34-32-30-28-26-24-22-20-18-16-13-2)55-52(39-14-3,48-42-44(4)35-37-46(48)50(6,7)8)49-43-45(5)36-38-47(49)51(9,10)11/h35-38,42-43,53-54H,12-34,39-41H2,1-11H3
InChIKeyVPDHNKOJGQRJBR-UHFFFAOYSA-N
XLogP16.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.29
LogP ≤ 516.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
CID 88523920
2-(2,5-dimethylphenyl)dodecan-2-amine
CID 63411602
[(1-butylcyclobutyl)-bis(2-tert-butyl-4-methylphenyl)methyl] dihydrogen phosphite
CID 118674602
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
dihydroxy-phenoxy-di(tetradecyl)-λ5-phosphane
CID 175519333
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
CID 139981458
1-fluoro-4-methyl-2-(3-methyloctan-3-yl)benzene
CID 134457118
bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
CID 141049928
2-(4-methylphenyl)octan-2-ol
CID 65144778
2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol
CID 58819599

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane?
The IUPAC name of 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane (CID 66671601) is 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane.
What is the SMILES notation for 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane?
The canonical SMILES for 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane is CCCCCCCCCCCCCP(O)(O)(CCCCCCCCCCCCC)OC(CCC)(c1cc(C)ccc1C(C)(C)C)c1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane?
The InChIKey is VPDHNKOJGQRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H93O3P/c1-12-15-17-19-21-23-25-27-29-31-33-40-56(53,54,41-34-32-30-28-26-24-22-20-18-16-13-2)55-52(39-14-3,48-42-44(4)35-37-46(48)50(6,7)8)49-43-45(5)36-38-47(49)51(9,10)11/h35-38,42-43,53-54H,12-34,39-41H2,1-11H3.
What are the key properties of 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane?
1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane has a molecular weight of 797.29 g/mol, XLogP of 16.86, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-tert-butyl-5-methylphenyl)butoxy-dihydroxy-di(tridecyl)-λ5-phosphane is sourced from PubChem (CID 66671601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).