[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium

C78H146O6P2+2 — CID 172741516

IUPAC[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium
SMILESCCCCCCCCCCCCC[P+](O)(CCCCCCCCCCCCC)OOc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OO[P+](O)(CCCCCCCCCCCCC)CCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C78H146O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-85(79,61-56-52-48-44-40-36-32-28-24-20-15-2)83-81-75-64-68(6)71(66-73(75)77(8,9)10)70(59-18-5)72-67-74(78(11,12)13)76(65-69(72)7)82-84-86(80,62-57-53-49-45-41-37-33-29-25-21-16-3)63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70,79-80H,14-63H2,1-13H3/q+2
InChIKeyQDZBYLHQUKOGQE-UHFFFAOYSA-N
MW1241.97 g/mol
LogP27.38
Rot. Bonds58

About [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium

[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium (PubChem CID 172741516) has the molecular formula C78H146O6P2+2 and a molecular weight of 1241.97 g/mol. Its IUPAC name is [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium.

Molecular Properties

Compound Name[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium
PubChem CID172741516
Molecular FormulaC78H146O6P2+2
Molecular Weight1241.97 g/mol
Exact Mass1241.06
IUPAC Name[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium
SMILESCCCCCCCCCCCCC[P+](O)(CCCCCCCCCCCCC)OOc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OO[P+](O)(CCCCCCCCCCCCC)CCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C78H146O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-85(79,61-56-52-48-44-40-36-32-28-24-20-15-2)83-81-75-64-68(6)71(66-73(75)77(8,9)10)70(59-18-5)72-67-74(78(11,12)13)76(65-69(72)7)82-84-86(80,62-57-53-49-45-41-37-33-29-25-21-16-3)63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70,79-80H,14-63H2,1-13H3/q+2
InChIKeyQDZBYLHQUKOGQE-UHFFFAOYSA-N
XLogP27.38
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.97
LogP ≤ 527.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
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-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
CID 87405459
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
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
CID 162197740
sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
CID 20829570
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane
CID 174694873
4-[1-(4-hydroxy-2,5-dimethylphenyl)butyl]-2,5-dimethylphenol
CID 22947162
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-(methylamino)propan-1-ol
CID 112512918

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium?
The IUPAC name of [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium (CID 172741516) is [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium.
What is the SMILES notation for [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium?
The canonical SMILES for [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium is CCCCCCCCCCCCC[P+](O)(CCCCCCCCCCCCC)OOc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OO[P+](O)(CCCCCCCCCCCCC)CCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium?
The InChIKey is QDZBYLHQUKOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H146O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-85(79,61-56-52-48-44-40-36-32-28-24-20-15-2)83-81-75-64-68(6)71(66-73(75)77(8,9)10)70(59-18-5)72-67-74(78(11,12)13)76(65-69(72)7)82-84-86(80,62-57-53-49-45-41-37-33-29-25-21-16-3)63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70,79-80H,14-63H2,1-13H3/q+2.
What are the key properties of [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium?
[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium has a molecular weight of 1241.97 g/mol, XLogP of 27.38, 58 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium is sourced from PubChem (CID 172741516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).