[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite

C34H47O3P — CID 87207015

IUPAC[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccccc1-c1c(OP(O)O)cc(C(C)(C)C)c(C(C)(C)C)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C34H47O3P/c1-31(2,3)24-19-15-13-17-22(24)28-27(37-38(35)36)21-26(33(7,8)9)30(34(10,11)12)29(28)23-18-14-16-20-25(23)32(4,5)6/h13-21,35-36H,1-12H3
InChIKeyOWOAVKTYFKJTSD-UHFFFAOYSA-N
MW534.72 g/mol
LogP9.80
Rot. Bonds4

About [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite

[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite (PubChem CID 87207015) has the molecular formula C34H47O3P and a molecular weight of 534.72 g/mol. Its IUPAC name is [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite
PubChem CID87207015
Molecular FormulaC34H47O3P
Molecular Weight534.72 g/mol
Exact Mass534.33
IUPAC Name[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccccc1-c1c(OP(O)O)cc(C(C)(C)C)c(C(C)(C)C)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C34H47O3P/c1-31(2,3)24-19-15-13-17-22(24)28-27(37-38(35)36)21-26(33(7,8)9)30(34(10,11)12)29(28)23-18-14-16-20-25(23)32(4,5)6/h13-21,35-36H,1-12H3
InChIKeyOWOAVKTYFKJTSD-UHFFFAOYSA-N
XLogP9.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite?
The IUPAC name of [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite (CID 87207015) is [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite is CC(C)(C)c1ccccc1-c1c(OP(O)O)cc(C(C)(C)C)c(C(C)(C)C)c1-c1ccccc1C(C)(C)C.
What is the InChIKey of [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite?
The InChIKey is OWOAVKTYFKJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47O3P/c1-31(2,3)24-19-15-13-17-22(24)28-27(37-38(35)36)21-26(33(7,8)9)30(34(10,11)12)29(28)23-18-14-16-20-25(23)32(4,5)6/h13-21,35-36H,1-12H3.
What are the key properties of [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite?
[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite has a molecular weight of 534.72 g/mol, XLogP of 9.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 87207015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).