2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite

C39H68O7P2 — CID 157394982

IUPAC2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCC(CCCc1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.OP(O)OP(O)O
InChIInChI=1S/C39H64O2.H4O5P2/c1-10-11-12-13-14-15-16-17-18-19-20-22-31(33-28-35(39(7,8)9)37(41)26-30(33)3)23-21-24-32-27-34(38(4,5)6)36(40)25-29(32)2;1-6(2)5-7(3)4/h25-28,31,40-41H,10-24H2,1-9H3;1-4H
InChIKeyBMLPWXFHTDLRIV-UHFFFAOYSA-N
MW710.91 g/mol
LogP11.54
Rot. Bonds19

About 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite

2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 157394982) has the molecular formula C39H68O7P2 and a molecular weight of 710.91 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID157394982
Molecular FormulaC39H68O7P2
Molecular Weight710.91 g/mol
Exact Mass710.44
IUPAC Name2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCC(CCCc1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.OP(O)OP(O)O
InChIInChI=1S/C39H64O2.H4O5P2/c1-10-11-12-13-14-15-16-17-18-19-20-22-31(33-28-35(39(7,8)9)37(41)26-30(33)3)23-21-24-32-27-34(38(4,5)6)36(40)25-29(32)2;1-6(2)5-7(3)4/h25-28,31,40-41H,10-24H2,1-9H3;1-4H
InChIKeyBMLPWXFHTDLRIV-UHFFFAOYSA-N
XLogP11.54
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 511.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 175689697
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
CID 174701958
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 123299017
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite (CID 157394982) is 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite is CCCCCCCCCCCCCC(CCCc1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.OP(O)OP(O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is BMLPWXFHTDLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O2.H4O5P2/c1-10-11-12-13-14-15-16-17-18-19-20-22-31(33-28-35(39(7,8)9)37(41)26-30(33)3)23-21-24-32-27-34(38(4,5)6)36(40)25-29(32)2;1-6(2)5-7(3)4/h25-28,31,40-41H,10-24H2,1-9H3;1-4H.
What are the key properties of 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 710.91 g/mol, XLogP of 11.54, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 157394982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).