tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate

C36H52O10Ti2 — CID 168793686

IUPACtetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate
SMILESCc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.O.O.[Ti].[Ti]
InChIInChI=1S/4C9H12O2.2H2O.2Ti/c4*1-6-3-7(2)5-8(4-6)9(10)11;;;;/h4*3-5,9-11H,1-2H3;2*1H2;;
InChIKeyQHELQJCGSXBKBL-UHFFFAOYSA-N
MW740.54 g/mol
LogP3.49
Rot. Bonds4

About tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate

tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate (PubChem CID 168793686) has the molecular formula C36H52O10Ti2 and a molecular weight of 740.54 g/mol. Its IUPAC name is tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate.

Molecular Properties

Compound Nametetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate
PubChem CID168793686
Molecular FormulaC36H52O10Ti2
Molecular Weight740.54 g/mol
Exact Mass740.25
IUPAC Nametetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate
SMILESCc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.O.O.[Ti].[Ti]
InChIInChI=1S/4C9H12O2.2H2O.2Ti/c4*1-6-3-7(2)5-8(4-6)9(10)11;;;;/h4*3-5,9-11H,1-2H3;2*1H2;;
InChIKeyQHELQJCGSXBKBL-UHFFFAOYSA-N
XLogP3.49
TPSA224.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.54
LogP ≤ 53.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(dihydroxymethyl)-5-methylphenyl]methanediol
CID 20583677
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
(1R,2S)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 55295473
(1R)-1-(3,5-dimethylphenyl)-2-methylprop-2-en-1-ol
CID 124511678
(2,6-dimethyl-4-pyridinyl)methanediol
CID 146515076
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
bis(3,5-dimethylphenyl)methanamine
CID 115796405
bis(3,5-dimethylphenyl)methylphosphane
CID 23104852

Frequently Asked Questions

What is the IUPAC name of tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate?
The IUPAC name of tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate (CID 168793686) is tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate.
What is the SMILES notation for tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate?
The canonical SMILES for tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate is Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.Cc1cc(C)cc(C(O)O)c1.O.O.[Ti].[Ti].
What is the InChIKey of tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate?
The InChIKey is QHELQJCGSXBKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H12O2.2H2O.2Ti/c4*1-6-3-7(2)5-8(4-6)9(10)11;;;;/h4*3-5,9-11H,1-2H3;2*1H2;;.
What are the key properties of tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate?
tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate has a molecular weight of 740.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate is sourced from PubChem (CID 168793686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).