bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite

C38H63O3P — CID 66926002

IUPACbis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(OP(O)Oc2cc(C)c(C(C)(C)CCCCC)cc2C(C)(C)C)cc1C
InChIInChI=1S/C38H63O3P/c1-15-17-19-21-37(11,12)29-25-31(35(5,6)7)33(23-27(29)3)40-42(39)41-34-24-28(4)30(26-32(34)36(8,9)10)38(13,14)22-20-18-16-2/h23-26,39H,15-22H2,1-14H3
InChIKeyVSTAQFWCJPAUJC-UHFFFAOYSA-N
MW598.89 g/mol
LogP12.29
Rot. Bonds14

About bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite

bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite (PubChem CID 66926002) has the molecular formula C38H63O3P and a molecular weight of 598.89 g/mol. Its IUPAC name is bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite.

Molecular Properties

Compound Namebis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite
PubChem CID66926002
Molecular FormulaC38H63O3P
Molecular Weight598.89 g/mol
Exact Mass598.45
IUPAC Namebis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(OP(O)Oc2cc(C)c(C(C)(C)CCCCC)cc2C(C)(C)C)cc1C
InChIInChI=1S/C38H63O3P/c1-15-17-19-21-37(11,12)29-25-31(35(5,6)7)33(23-27(29)3)40-42(39)41-34-24-28(4)30(26-32(34)36(8,9)10)38(13,14)22-20-18-16-2/h23-26,39H,15-22H2,1-14H3
InChIKeyVSTAQFWCJPAUJC-UHFFFAOYSA-N
XLogP12.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 512.29
H-Bond Donors ≤ 51
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

(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
CID 150612862
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
tris(2-tert-butyl-4-hydroxy-5-methylphenyl) phosphite
CID 175167608
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite
CID 66925886
bis(2,4-ditert-butyl-5-methylphenoxy)-phenylphosphane
CID 58892302
2-(5-tert-butyl-4-methoxy-2-methylphenyl)-N,2-dimethylpropan-1-amine
CID 94978960
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494

Frequently Asked Questions

What is the IUPAC name of bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite?
The IUPAC name of bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite (CID 66926002) is bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite.
What is the SMILES notation for bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite?
The canonical SMILES for bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite is CCCCCC(C)(C)c1cc(C(C)(C)C)c(OP(O)Oc2cc(C)c(C(C)(C)CCCCC)cc2C(C)(C)C)cc1C.
What is the InChIKey of bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite?
The InChIKey is VSTAQFWCJPAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63O3P/c1-15-17-19-21-37(11,12)29-25-31(35(5,6)7)33(23-27(29)3)40-42(39)41-34-24-28(4)30(26-32(34)36(8,9)10)38(13,14)22-20-18-16-2/h23-26,39H,15-22H2,1-14H3.
What are the key properties of bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite?
bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite has a molecular weight of 598.89 g/mol, XLogP of 12.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-tert-butyl-5-methyl-4-(2-methylheptan-2-yl)phenyl] hydrogen phosphite is sourced from PubChem (CID 66926002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).