[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid

C27H34O6P2 — CID 141223052

IUPAC[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid
SMILESCc1cc(-c2cc(P(=O)(O)O)ccc2-c2ccc(P(=O)(O)O)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H34O6P2/c1-17-14-23(25(27(5,6)7)16-24(17)26(2,3)4)22-15-20(35(31,32)33)12-13-21(22)18-8-10-19(11-9-18)34(28,29)30/h8-16H,1-7H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyJSJBRBWTAHOYCY-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.53
Rot. Bonds4

About [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid

[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid (PubChem CID 141223052) has the molecular formula C27H34O6P2 and a molecular weight of 516.51 g/mol. Its IUPAC name is [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid
PubChem CID141223052
Molecular FormulaC27H34O6P2
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Name[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid
SMILESCc1cc(-c2cc(P(=O)(O)O)ccc2-c2ccc(P(=O)(O)O)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H34O6P2/c1-17-14-23(25(27(5,6)7)16-24(17)26(2,3)4)22-15-20(35(31,32)33)12-13-21(22)18-8-10-19(11-9-18)34(28,29)30/h8-16H,1-7H3,(H2,28,29,30)(H2,31,32,33)
InChIKeyJSJBRBWTAHOYCY-UHFFFAOYSA-N
XLogP5.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-ditert-butyl-2-methyl-4-(4-phenylphenyl)benzene;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 175464148
1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene
CID 59197330
phosphorous acid;1,2,3,4-tetrakis(2,4-ditert-butyl-5-methylphenyl)biphenylene
CID 87510713
2,4-ditert-butyl-5-methylphenol
CID 10346
1-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-methylbenzene
CID 165165056
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
CID 170897746
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
phenylphosphonic acid;toluene
CID 174457204
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
1,2,3,4-tetrakis(4-tert-butyl-2,5-dimethylphenyl)biphenylene
CID 173052655
2-[2-(4-tert-butylphenyl)-5-chlorophenyl]acetic acid
CID 11558530
[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
CID 175051245

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid?
The IUPAC name of [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid (CID 141223052) is [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid.
What is the SMILES notation for [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid?
The canonical SMILES for [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid is Cc1cc(-c2cc(P(=O)(O)O)ccc2-c2ccc(P(=O)(O)O)cc2)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid?
The InChIKey is JSJBRBWTAHOYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6P2/c1-17-14-23(25(27(5,6)7)16-24(17)26(2,3)4)22-15-20(35(31,32)33)12-13-21(22)18-8-10-19(11-9-18)34(28,29)30/h8-16H,1-7H3,(H2,28,29,30)(H2,31,32,33).
What are the key properties of [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid?
[3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid has a molecular weight of 516.51 g/mol, XLogP of 5.53, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-ditert-butyl-5-methylphenyl)-4-(4-phosphonophenyl)phenyl]phosphonic acid is sourced from PubChem (CID 141223052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).