carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride

C17H21Cl4Zr2-4 — CID 19077828

IUPACcarbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride
SMILESCl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.3CH3.4ClH.2Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;;/h1-7H;1-3H,4H2;3*1H3;4*1H;;/q5*-1;;;;;+2;+3/p-4
InChIKeyBVHZWJVLLOLFCM-UHFFFAOYSA-J
MW549.62 g/mol
LogP0.60
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride

carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 19077828) has the molecular formula C17H21Cl4Zr2-4 and a molecular weight of 549.62 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID19077828
Molecular FormulaC17H21Cl4Zr2-4
Molecular Weight549.62 g/mol
Exact Mass544.85
IUPAC Namecarbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride
SMILESCl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.3CH3.4ClH.2Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;;/h1-7H;1-3H,4H2;3*1H3;4*1H;;/q5*-1;;;;;+2;+3/p-4
InChIKeyBVHZWJVLLOLFCM-UHFFFAOYSA-J
XLogP0.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride
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CID 172827206
CID 87776097
CID 87776097
CID 87936551
CID 87936551
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CID 174807203

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride (CID 19077828) is carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride is Cl[Zr]Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is BVHZWJVLLOLFCM-UHFFFAOYSA-J. The full InChI is InChI=1S/C9H7.C5H5.3CH3.4ClH.2Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;;/h1-7H;1-3H,4H2;3*1H3;4*1H;;/q5*-1;;;;;+2;+3/p-4.
What are the key properties of carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride?
carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 549.62 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;dichlorozirconium;1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 19077828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).