tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron

C45H66FeO9 — CID 164898882

IUPACtris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.[Fe]
InChIInChI=1S/3C15H22O3.Fe/c3*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h3*7-8,16H,1-6H3,(H,17,18);
InChIKeyXBQYXICMXCKNLR-UHFFFAOYSA-N
MW806.86 g/mol
LogP11.05
Rot. Bonds3

About tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron

tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron (PubChem CID 164898882) has the molecular formula C45H66FeO9 and a molecular weight of 806.86 g/mol. Its IUPAC name is tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron.

Molecular Properties

Compound Nametris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
PubChem CID164898882
Molecular FormulaC45H66FeO9
Molecular Weight806.86 g/mol
Exact Mass806.41
IUPAC Nametris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.[Fe]
InChIInChI=1S/3C15H22O3.Fe/c3*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h3*7-8,16H,1-6H3,(H,17,18);
InChIKeyXBQYXICMXCKNLR-UHFFFAOYSA-N
XLogP11.05
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.86
LogP ≤ 511.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
2-hydroxy-3,5-bis[2-(2-methylphenyl)propan-2-yl]benzoic acid
CID 70427385

Frequently Asked Questions

What is the IUPAC name of tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron?
The IUPAC name of tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron (CID 164898882) is tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron.
What is the SMILES notation for tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron?
The canonical SMILES for tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron is CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.[Fe].
What is the InChIKey of tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron?
The InChIKey is XBQYXICMXCKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H22O3.Fe/c3*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h3*7-8,16H,1-6H3,(H,17,18);.
What are the key properties of tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron?
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron has a molecular weight of 806.86 g/mol, XLogP of 11.05, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron is sourced from PubChem (CID 164898882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).