1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid

C26H34O6P2 — CID 174967149

IUPAC1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
SMILESCC(C)(C)c1ccc(-c2cccc3c2-c2ccccc2-3)c(C(C)(C)C)c1.OP(O)O.OP(O)O
InChIInChI=1S/C26H28.2H3O3P/c1-25(2,3)17-14-15-19(23(16-17)26(4,5)6)22-13-9-12-21-18-10-7-8-11-20(18)24(21)22;2*1-4(2)3/h7-16H,1-6H3;2*1-3H
InChIKeyBCUVUYCCRLLSRA-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.98
Rot. Bonds1

About 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid

1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid (PubChem CID 174967149) has the molecular formula C26H34O6P2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid.

Molecular Properties

Compound Name1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
PubChem CID174967149
Molecular FormulaC26H34O6P2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
SMILESCC(C)(C)c1ccc(-c2cccc3c2-c2ccccc2-3)c(C(C)(C)C)c1.OP(O)O.OP(O)O
InChIInChI=1S/C26H28.2H3O3P/c1-25(2,3)17-14-15-19(23(16-17)26(4,5)6)22-13-9-12-21-18-10-7-8-11-20(18)24(21)22;2*1-4(2)3/h7-16H,1-6H3;2*1-3H
InChIKeyBCUVUYCCRLLSRA-UHFFFAOYSA-N
XLogP5.98
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid?
The IUPAC name of 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid (CID 174967149) is 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid.
What is the SMILES notation for 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid?
The canonical SMILES for 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid is CC(C)(C)c1ccc(-c2cccc3c2-c2ccccc2-3)c(C(C)(C)C)c1.OP(O)O.OP(O)O.
What is the InChIKey of 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid?
The InChIKey is BCUVUYCCRLLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28.2H3O3P/c1-25(2,3)17-14-15-19(23(16-17)26(4,5)6)22-13-9-12-21-18-10-7-8-11-20(18)24(21)22;2*1-4(2)3/h7-16H,1-6H3;2*1-3H.
What are the key properties of 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid?
1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid has a molecular weight of 504.50 g/mol, XLogP of 5.98, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid is sourced from PubChem (CID 174967149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).