2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite

C44H59O3P — CID 140971376

IUPAC2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1C(COP(O)O)c1ccccc1-c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C44H59O3P/c1-28-23-30(41(3,4)5)25-37(43(9,10)11)39(28)34-21-17-15-19-32(34)36(27-47-48(45)46)33-20-16-18-22-35(33)40-29(2)24-31(42(6,7)8)26-38(40)44(12,13)14/h15-26,36,45-46H,27H2,1-14H3
InChIKeyMVZIVAAANXGTAB-UHFFFAOYSA-N
MW666.93 g/mol
LogP12.19
Rot. Bonds7

About 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite

2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite (PubChem CID 140971376) has the molecular formula C44H59O3P and a molecular weight of 666.93 g/mol. Its IUPAC name is 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite.

Molecular Properties

Compound Name2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite
PubChem CID140971376
Molecular FormulaC44H59O3P
Molecular Weight666.93 g/mol
Exact Mass666.42
IUPAC Name2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1C(COP(O)O)c1ccccc1-c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C44H59O3P/c1-28-23-30(41(3,4)5)25-37(43(9,10)11)39(28)34-21-17-15-19-32(34)36(27-47-48(45)46)33-20-16-18-22-35(33)40-29(2)24-31(42(6,7)8)26-38(40)44(12,13)14/h15-26,36,45-46H,27H2,1-14H3
InChIKeyMVZIVAAANXGTAB-UHFFFAOYSA-N
XLogP12.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
CID 101225089
phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene
CID 87510713
3,5-ditert-butyl-2-phenylphenol;titanium(2+);dichloride
CID 174365709
2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
CID 140611028
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
CID 173053195
[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
CID 23201164
1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
CID 174967149
3,5-ditert-butyl-2-phenylphenol;dichlorotitanium
CID 174365708
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
4-tert-butyl-2-[2-[2-[[2-[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]phenoxy]methyl]-3-methylbutoxy]phenyl]-6-(2,4,6-trimethylphenyl)phenol
CID 59411949
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite?
The IUPAC name of 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite (CID 140971376) is 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite.
What is the SMILES notation for 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite?
The canonical SMILES for 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1C(COP(O)O)c1ccccc1-c1c(C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite?
The InChIKey is MVZIVAAANXGTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59O3P/c1-28-23-30(41(3,4)5)25-37(43(9,10)11)39(28)34-21-17-15-19-32(34)36(27-47-48(45)46)33-20-16-18-22-35(33)40-29(2)24-31(42(6,7)8)26-38(40)44(12,13)14/h15-26,36,45-46H,27H2,1-14H3.
What are the key properties of 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite?
2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite has a molecular weight of 666.93 g/mol, XLogP of 12.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite is sourced from PubChem (CID 140971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).