2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride

C12H14Cl3OZr — CID 157325487

IUPAC2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride
SMILESOCC(C1C=CC=C1)C1C=CC=C1.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H14O.3ClH.Zr/c13-9-12(10-5-1-2-6-10)11-7-3-4-8-11;;;;/h1-8,10-13H,9H2;3*1H;/q;;;;+3/p-3
InChIKeyLBNPJCVDLVPFNO-UHFFFAOYSA-K
MW371.83 g/mol
LogP-6.91
Rot. Bonds3

About 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride

2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride (PubChem CID 157325487) has the molecular formula C12H14Cl3OZr and a molecular weight of 371.83 g/mol. Its IUPAC name is 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride.

Molecular Properties

Compound Name2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride
PubChem CID157325487
Molecular FormulaC12H14Cl3OZr
Molecular Weight371.83 g/mol
Exact Mass368.92
IUPAC Name2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride
SMILESOCC(C1C=CC=C1)C1C=CC=C1.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H14O.3ClH.Zr/c13-9-12(10-5-1-2-6-10)11-7-3-4-8-11;;;;/h1-8,10-13H,9H2;3*1H;/q;;;;+3/p-3
InChIKeyLBNPJCVDLVPFNO-UHFFFAOYSA-K
XLogP-6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 5-6.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium
CID 154416903
2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal
CID 142179134
2,2-di(cyclopenta-2,4-dien-1-yl)-N-ethylethanamine
CID 160849656
1,1-di(cyclopenta-2,4-dien-1-yl)propan-2-ylidenemolybdenum
CID 151708512
cyclopenta-2,4-dien-1-yl(trimethylgermyl)methanol
CID 154421389
2-(2,3,3a,7a-tetrahydrobenzimidazol-1-yl)ethanol
CID 21479137
6-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 140982379
(3S)-1,3-di(cyclopenta-2,4-dien-1-yl)butan-1-one
CID 15436813
butane-1,2,3,4-tetrol;phosphorous acid
CID 139511321
5-(4-cyclopenta-2,4-dien-1-ylbutan-2-yl)cyclopenta-1,3-diene
CID 12685415
5,6-diethylcyclohexa-1,3-diene
CID 556515
(6-fluorocyclohexa-2,4-dien-1-yl)methanol
CID 123160628

Frequently Asked Questions

What is the IUPAC name of 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride?
The IUPAC name of 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride (CID 157325487) is 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride.
What is the SMILES notation for 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride?
The canonical SMILES for 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride is OCC(C1C=CC=C1)C1C=CC=C1.[Cl-].[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride?
The InChIKey is LBNPJCVDLVPFNO-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H14O.3ClH.Zr/c13-9-12(10-5-1-2-6-10)11-7-3-4-8-11;;;;/h1-8,10-13H,9H2;3*1H;/q;;;;+3/p-3.
What are the key properties of 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride?
2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride has a molecular weight of 371.83 g/mol, XLogP of -6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclopenta-2,4-dien-1-yl)ethanol;zirconium(3+);trichloride is sourced from PubChem (CID 157325487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).