[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite

C78H144O6P2 — CID 14440926

IUPAC[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite
SMILESCCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)Oc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C78H144O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-79-85(80-61-56-52-48-44-40-36-32-28-24-20-15-2)83-75-64-68(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)84-86(81-62-57-53-49-45-41-37-33-29-25-21-16-3)82-63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70H,14-63H2,1-13H3
InChIKeyBWCBWCHWFIPXMJ-UHFFFAOYSA-N
MW1239.95 g/mol
LogP28.35
Rot. Bonds60

About [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite

[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite (PubChem CID 14440926) has the molecular formula C78H144O6P2 and a molecular weight of 1239.95 g/mol. Its IUPAC name is [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite.

Molecular Properties

Compound Name[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite
PubChem CID14440926
Molecular FormulaC78H144O6P2
Molecular Weight1239.95 g/mol
Exact Mass1239.04
IUPAC Name[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite
SMILESCCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)Oc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C78H144O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-79-85(80-61-56-52-48-44-40-36-32-28-24-20-15-2)83-75-64-68(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)84-86(81-62-57-53-49-45-41-37-33-29-25-21-16-3)82-63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70H,14-63H2,1-13H3
InChIKeyBWCBWCHWFIPXMJ-UHFFFAOYSA-N
XLogP28.35
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.95
LogP ≤ 528.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
Thymol Iodide
CID 11088
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
Bis(2,4-di-tert-butylphenyl)pentaerythritol diphosphite
CID 93101
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
CID 6850817
2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
Bis(2,6-di-tert-butyl-4-methylphenyl)pentaerythritol diphosphite
CID 3601357
2,4,6-Tri-tert-butylphenyl cyclic butylethylpropanediyl phosphite
CID 10961369
Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-, 1,1',1''-phosphite
CID 111787
Tetrakis(2,4-di-tert-butyl-5-methylphenyl) [1,1'-biphenyl]-2,3-diylbis(phosphonite)
CID 22672285

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite?
The IUPAC name of [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite (CID 14440926) is [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite.
What is the SMILES notation for [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite?
The canonical SMILES for [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite is CCCCCCCCCCCCCOP(OCCCCCCCCCCCCC)Oc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite?
The InChIKey is BWCBWCHWFIPXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H144O6P2/c1-14-19-23-27-31-35-39-43-47-51-55-60-79-85(80-61-56-52-48-44-40-36-32-28-24-20-15-2)83-75-64-68(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)84-86(81-62-57-53-49-45-41-37-33-29-25-21-16-3)82-63-58-54-50-46-42-38-34-30-26-22-17-4/h64-67,70H,14-63H2,1-13H3.
What are the key properties of [2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite?
[2-tert-butyl-4-[1-[5-tert-butyl-4-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite has a molecular weight of 1239.95 g/mol, XLogP of 28.35, 60 rotatable bonds, 0 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-di(tridecoxy)phosphanyloxy-2-methylphenyl]butyl]-5-methylphenyl] ditridecyl phosphite is sourced from PubChem (CID 14440926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).