carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium

C57H67O7Zr2- — CID 159738786

IUPACcarbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium
SMILESCC(C)O.CC(O)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.CC(O)CC(C)(C)O.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[CH3-].[Zr].[Zr]
InChIInChI=1S/C26H22O2.C21H20O2.C6H14O2.C3H8O.CH3.2Zr/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-20(22,17-11-5-2-6-12-17)21(23,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5(7)4-6(2,3)8;1-3(2)4;;;/h1-20,27-28H;2-16,22-23H,1H3;5,7-8H,4H2,1-3H3;3-4H,1-2H3;1H3;;/q;;;;-1;;
InChIKeyKNEMDPXBVWDEIX-UHFFFAOYSA-N
MW1046.60 g/mol
LogP10.05
Rot. Bonds11

About carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium

carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium (PubChem CID 159738786) has the molecular formula C57H67O7Zr2- and a molecular weight of 1046.60 g/mol. Its IUPAC name is carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium.

Molecular Properties

Compound Namecarbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium
PubChem CID159738786
Molecular FormulaC57H67O7Zr2-
Molecular Weight1046.60 g/mol
Exact Mass1043.30
IUPAC Namecarbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium
SMILESCC(C)O.CC(O)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.CC(O)CC(C)(C)O.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[CH3-].[Zr].[Zr]
InChIInChI=1S/C26H22O2.C21H20O2.C6H14O2.C3H8O.CH3.2Zr/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-20(22,17-11-5-2-6-12-17)21(23,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5(7)4-6(2,3)8;1-3(2)4;;;/h1-20,27-28H;2-16,22-23H,1H3;5,7-8H,4H2,1-3H3;3-4H,1-2H3;1H3;;/q;;;;-1;;
InChIKeyKNEMDPXBVWDEIX-UHFFFAOYSA-N
XLogP10.05
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.60
LogP ≤ 510.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene-1,2-diamine;2-methylpentane-2,4-diol
CID 174865255
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
2-methylpentane-2,4-diol
CID 7870
1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
CID 173407184
2,2-diphenylpentane-1,4-diol
CID 135025733
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
5-amino-4,4-diphenylpentan-2-ol
CID 24973034
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
3,3-bis(hydroxymethyl)-5,5-dimethyl-2-phenylhexane-2,4-diol
CID 157380093
3-methyl-1-phenylhexane-2,3,5-triol
CID 141215630
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078

Frequently Asked Questions

What is the IUPAC name of carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium?
The IUPAC name of carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium (CID 159738786) is carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium.
What is the SMILES notation for carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium?
The canonical SMILES for carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium is CC(C)O.CC(O)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.CC(O)CC(C)(C)O.OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[CH3-].[Zr].[Zr].
What is the InChIKey of carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium?
The InChIKey is KNEMDPXBVWDEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2.C21H20O2.C6H14O2.C3H8O.CH3.2Zr/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-20(22,17-11-5-2-6-12-17)21(23,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5(7)4-6(2,3)8;1-3(2)4;;;/h1-20,27-28H;2-16,22-23H,1H3;5,7-8H,4H2,1-3H3;3-4H,1-2H3;1H3;;/q;;;;-1;;.
What are the key properties of carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium?
carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium has a molecular weight of 1046.60 g/mol, XLogP of 10.05, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-methylpentane-2,4-diol;propan-2-ol;1,1,2,2-tetraphenylethane-1,2-diol;1,1,2-triphenylpropane-1,2-diol;zirconium is sourced from PubChem (CID 159738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).