1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite

C39H57O3P — CID 57061157

IUPAC1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
SMILESCc1ccc(C(C)(OP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C39H57O3P/c1-25-17-19-28(30(21-25)35(4,5)6)39(16,29-20-18-26(2)22-31(29)36(7,8)9)42-43(40)41-34-32(37(10,11)12)23-27(3)24-33(34)38(13,14)15/h17-24,40H,1-16H3
InChIKeyPMGLIVLAMSRXLJ-UHFFFAOYSA-N
MW604.86 g/mol
LogP11.38
Rot. Bonds6

About 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite

1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite (PubChem CID 57061157) has the molecular formula C39H57O3P and a molecular weight of 604.86 g/mol. Its IUPAC name is 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite.

Molecular Properties

Compound Name1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
PubChem CID57061157
Molecular FormulaC39H57O3P
Molecular Weight604.86 g/mol
Exact Mass604.40
IUPAC Name1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite
SMILESCc1ccc(C(C)(OP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C39H57O3P/c1-25-17-19-28(30(21-25)35(4,5)6)39(16,29-20-18-26(2)22-31(29)36(7,8)9)42-43(40)41-34-32(37(10,11)12)23-27(3)24-33(34)38(13,14)15/h17-24,40H,1-16H3
InChIKeyPMGLIVLAMSRXLJ-UHFFFAOYSA-N
XLogP11.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tris(nonylphenyl)phosphite
CID 76452
Tris(p-t-butylphenyl) phosphate
CID 6530
1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
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
Tetrakis(2,4-di-tert-butylphenyl) (1,1-biphenyl)-4,4'-diylbisphosphonite
CID 93207
P,P'-(Butylidenebis(2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene)) bis(P,P-ditridecyl phosphite)
CID 14440926
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
CID 6850817
4,4'-Isopropylidenebis(2-tert-butylphenol) bis(4-nonylphenyl) phosphite
CID 88417
Nsc157469
CID 291903

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The IUPAC name of 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite (CID 57061157) is 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite.
What is the SMILES notation for 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The canonical SMILES for 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite is Cc1ccc(C(C)(OP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
The InChIKey is PMGLIVLAMSRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57O3P/c1-25-17-19-28(30(21-25)35(4,5)6)39(16,29-20-18-26(2)22-31(29)36(7,8)9)42-43(40)41-34-32(37(10,11)12)23-27(3)24-33(34)38(13,14)15/h17-24,40H,1-16H3.
What are the key properties of 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite?
1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite has a molecular weight of 604.86 g/mol, XLogP of 11.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-tert-butyl-4-methylphenyl)ethyl (2,6-ditert-butyl-4-methylphenyl) hydrogen phosphite is sourced from PubChem (CID 57061157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).