carbanide;tris(phenylmethanediol);zinc;dihydrate

C25H40O8Zn3-4 — CID 20663003

IUPACcarbanide;tris(phenylmethanediol);zinc;dihydrate
SMILESO.O.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn].[Zn].[Zn]
InChIInChI=1S/3C7H8O2.4CH3.2H2O.3Zn/c3*8-7(9)6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7-9H;4*1H3;2*1H2;;;/q;;;4*-1;;;;;
InChIKeyXFZFHTMLCREYED-UHFFFAOYSA-N
MW664.76 g/mol
LogP2.15
Rot. Bonds3

About carbanide;tris(phenylmethanediol);zinc;dihydrate

carbanide;tris(phenylmethanediol);zinc;dihydrate (PubChem CID 20663003) has the molecular formula C25H40O8Zn3-4 and a molecular weight of 664.76 g/mol. Its IUPAC name is carbanide;tris(phenylmethanediol);zinc;dihydrate.

Molecular Properties

Compound Namecarbanide;tris(phenylmethanediol);zinc;dihydrate
PubChem CID20663003
Molecular FormulaC25H40O8Zn3-4
Molecular Weight664.76 g/mol
Exact Mass660.06
IUPAC Namecarbanide;tris(phenylmethanediol);zinc;dihydrate
SMILESO.O.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn].[Zn].[Zn]
InChIInChI=1S/3C7H8O2.4CH3.2H2O.3Zn/c3*8-7(9)6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7-9H;4*1H3;2*1H2;;;/q;;;4*-1;;;;;
InChIKeyXFZFHTMLCREYED-UHFFFAOYSA-N
XLogP2.15
TPSA184.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenylmethanediol;titanium;bis(titanium(3+));dihydrate
CID 139244939
phenol;phenylmethanediol
CID 174902406
carbanide;(1R)-1-phenylethanol;zinc
CID 177390370
1,2-diphenylethane-1,2-diol
CID 159073808
carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate
CID 158197944
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(4-phenyldiazenylphenyl)methanediol
CID 88611351
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
(1S)-1-phenylethanol
CID 157125626

Frequently Asked Questions

What is the IUPAC name of carbanide;tris(phenylmethanediol);zinc;dihydrate?
The IUPAC name of carbanide;tris(phenylmethanediol);zinc;dihydrate (CID 20663003) is carbanide;tris(phenylmethanediol);zinc;dihydrate.
What is the SMILES notation for carbanide;tris(phenylmethanediol);zinc;dihydrate?
The canonical SMILES for carbanide;tris(phenylmethanediol);zinc;dihydrate is O.O.OC(O)c1ccccc1.OC(O)c1ccccc1.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Zn].[Zn].[Zn].
What is the InChIKey of carbanide;tris(phenylmethanediol);zinc;dihydrate?
The InChIKey is XFZFHTMLCREYED-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O2.4CH3.2H2O.3Zn/c3*8-7(9)6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7-9H;4*1H3;2*1H2;;;/q;;;4*-1;;;;;.
What are the key properties of carbanide;tris(phenylmethanediol);zinc;dihydrate?
carbanide;tris(phenylmethanediol);zinc;dihydrate has a molecular weight of 664.76 g/mol, XLogP of 2.15, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;tris(phenylmethanediol);zinc;dihydrate is sourced from PubChem (CID 20663003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).