1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid

C28H45O3P — CID 162262845

IUPAC1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C28H42.H3O3P/c1-25(2,3)21-13-19(14-22(17-21)26(4,5)6)20-15-23(27(7,8)9)18-24(16-20)28(10,11)12;1-4(2)3/h13-18H,1-12H3;1-3H
InChIKeyZZMIKJXQBHFFEW-UHFFFAOYSA-N
MW460.64 g/mol
LogP7.73
Rot. Bonds1

About 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid

1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid (PubChem CID 162262845) has the molecular formula C28H45O3P and a molecular weight of 460.64 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid.

Molecular Properties

Compound Name1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid
PubChem CID162262845
Molecular FormulaC28H45O3P
Molecular Weight460.64 g/mol
Exact Mass460.31
IUPAC Name1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C28H42.H3O3P/c1-25(2,3)21-13-19(14-22(17-21)26(4,5)6)20-15-23(27(7,8)9)18-24(16-20)28(10,11)12;1-4(2)3/h13-18H,1-12H3;1-3H
InChIKeyZZMIKJXQBHFFEW-UHFFFAOYSA-N
XLogP7.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 57.73
H-Bond Donors ≤ 53
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 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid?
The IUPAC name of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid (CID 162262845) is 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid.
What is the SMILES notation for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid?
The canonical SMILES for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.OP(O)O.
What is the InChIKey of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid?
The InChIKey is ZZMIKJXQBHFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42.H3O3P/c1-25(2,3)21-13-19(14-22(17-21)26(4,5)6)20-15-23(27(7,8)9)18-24(16-20)28(10,11)12;1-4(2)3/h13-18H,1-12H3;1-3H.
What are the key properties of 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid?
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid has a molecular weight of 460.64 g/mol, XLogP of 7.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid is sourced from PubChem (CID 162262845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).