dichlorotungsten;tris(4-methylphenol);hydrate

C21H26Cl2O4W — CID 153466835

IUPACdichlorotungsten;tris(4-methylphenol);hydrate
SMILESCc1ccc(O)cc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.Cl[W]Cl.O
InChIInChI=1S/3C7H8O.2ClH.H2O.W/c3*1-6-2-4-7(8)5-3-6;;;;/h3*2-5,8H,1H3;2*1H;1H2;/q;;;;;;+2/p-2
InChIKeyKFZQDMTYIFNEKR-UHFFFAOYSA-L
MW597.18 g/mol
LogP5.65
Rot. Bonds

About dichlorotungsten;tris(4-methylphenol);hydrate

dichlorotungsten;tris(4-methylphenol);hydrate (PubChem CID 153466835) has the molecular formula C21H26Cl2O4W and a molecular weight of 597.18 g/mol. Its IUPAC name is dichlorotungsten;tris(4-methylphenol);hydrate.

Molecular Properties

Compound Namedichlorotungsten;tris(4-methylphenol);hydrate
PubChem CID153466835
Molecular FormulaC21H26Cl2O4W
Molecular Weight597.18 g/mol
Exact Mass596.07
IUPAC Namedichlorotungsten;tris(4-methylphenol);hydrate
SMILESCc1ccc(O)cc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.Cl[W]Cl.O
InChIInChI=1S/3C7H8O.2ClH.H2O.W/c3*1-6-2-4-7(8)5-3-6;;;;/h3*2-5,8H,1H3;2*1H;1H2;/q;;;;;;+2/p-2
InChIKeyKFZQDMTYIFNEKR-UHFFFAOYSA-L
XLogP5.65
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylphenol;hydrate
CID 71777661
4-methylphenol
CID 70549076
bis(4-methylphenol);tetrahydrochloride
CID 175346853
chromium;bis(4-methylphenol);chloride
CID 172752271
4-methylphenol;2-methylpropane
CID 91606636
ethane;4-(4-methylphenyl)phenol
CID 161379556
boric acid;4-methylphenol
CID 67912006
4-methylphenol;prop-1-yne
CID 158792009
4-methylphenol;propan-2-ylphosphane
CID 144779899
ethane;methylbenzene;4-methylphenol;yttrium
CID 160854018
ethane;formic acid;4-methylphenol
CID 143673297
bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium
CID 22901782

Frequently Asked Questions

What is the IUPAC name of dichlorotungsten;tris(4-methylphenol);hydrate?
The IUPAC name of dichlorotungsten;tris(4-methylphenol);hydrate (CID 153466835) is dichlorotungsten;tris(4-methylphenol);hydrate.
What is the SMILES notation for dichlorotungsten;tris(4-methylphenol);hydrate?
The canonical SMILES for dichlorotungsten;tris(4-methylphenol);hydrate is Cc1ccc(O)cc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.Cl[W]Cl.O.
What is the InChIKey of dichlorotungsten;tris(4-methylphenol);hydrate?
The InChIKey is KFZQDMTYIFNEKR-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H8O.2ClH.H2O.W/c3*1-6-2-4-7(8)5-3-6;;;;/h3*2-5,8H,1H3;2*1H;1H2;/q;;;;;;+2/p-2.
What are the key properties of dichlorotungsten;tris(4-methylphenol);hydrate?
dichlorotungsten;tris(4-methylphenol);hydrate has a molecular weight of 597.18 g/mol, XLogP of 5.65, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotungsten;tris(4-methylphenol);hydrate is sourced from PubChem (CID 153466835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).