tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate

C60H68O10Ti2 — CID 168793676

IUPACtetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
SMILESO.O.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.[Ti].[Ti]
InChIInChI=1S/4C15H16O2.2H2O.2Ti/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;/h4*1-10,14-17H,11H2;2*1H2;;
InChIKeyIHGYDCQDZLLPBS-UHFFFAOYSA-N
MW1044.93 g/mol
LogP9.72
Rot. Bonds16

About tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate

tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate (PubChem CID 168793676) has the molecular formula C60H68O10Ti2 and a molecular weight of 1044.93 g/mol. Its IUPAC name is tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate.

Molecular Properties

Compound Nametetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
PubChem CID168793676
Molecular FormulaC60H68O10Ti2
Molecular Weight1044.93 g/mol
Exact Mass1044.38
IUPAC Nametetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
SMILESO.O.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.[Ti].[Ti]
InChIInChI=1S/4C15H16O2.2H2O.2Ti/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;/h4*1-10,14-17H,11H2;2*1H2;;
InChIKeyIHGYDCQDZLLPBS-UHFFFAOYSA-N
XLogP9.72
TPSA224.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.93
LogP ≤ 59.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

bis(1,3-diphenylpropane-1,3-diol);nickel
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(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
CID 134976119
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
1-phenyl-2-phosphanylethanol
CID 572080
(1R)-1,2-diphenylethanol
CID 1379022
(1S)-2-chloro-1-phenylethanol
CID 643323
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
1-phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
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4-methyl-1-phenylpent-4-ene-1,3-diol
CID 13461017

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate?
The IUPAC name of tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate (CID 168793676) is tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate.
What is the SMILES notation for tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate?
The canonical SMILES for tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate is O.O.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.OC(CC(O)c1ccccc1)c1ccccc1.[Ti].[Ti].
What is the InChIKey of tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate?
The InChIKey is IHGYDCQDZLLPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H16O2.2H2O.2Ti/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;/h4*1-10,14-17H,11H2;2*1H2;;.
What are the key properties of tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate?
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate has a molecular weight of 1044.93 g/mol, XLogP of 9.72, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate is sourced from PubChem (CID 168793676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).