bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride

C12H20Br3Cl3Zr2-2 — CID 175124905

IUPACbis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride
SMILESBr.Br.Br.CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl.Cl.[Zr].[Zr]
InChIInChI=1S/2C6H7.3BrH.3ClH.2Zr/c2*1-6-4-2-3-5-6;;;;;;;;/h2*2,4H,3H2,1H3;6*1H;;/q2*-1;;;;;;;;
InChIKeyZAJJCENODDUVSG-UHFFFAOYSA-N
MW692.81 g/mol
LogP6.39
Rot. Bonds

About bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride

bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride (PubChem CID 175124905) has the molecular formula C12H20Br3Cl3Zr2-2 and a molecular weight of 692.81 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride.

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride
PubChem CID175124905
Molecular FormulaC12H20Br3Cl3Zr2-2
Molecular Weight692.81 g/mol
Exact Mass685.63
IUPAC Namebis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride
SMILESBr.Br.Br.CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl.Cl.[Zr].[Zr]
InChIInChI=1S/2C6H7.3BrH.3ClH.2Zr/c2*1-6-4-2-3-5-6;;;;;;;;/h2*2,4H,3H2,1H3;6*1H;;/q2*-1;;;;;;;;
InChIKeyZAJJCENODDUVSG-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 56.39
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

chromium;2-methylcyclopenta-1,3-diene
CID 173304853
hafnium;2-methylcyclopenta-1,3-diene
CID 173074070
2-methylcyclopenta-1,3-diene;scandium
CID 174626316
manganese;2-methylcyclopenta-1,3-diene
CID 67103355
ethane;hafnium;2-methylcyclopenta-1,3-diene;hydrochloride
CID 174356034
bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride
CID 87997780
carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)
CID 22670313
carbanide;bis(2-methylcyclopenta-1,3-diene);titanium(4+)
CID 21256036
manganese(2+);2-methylcyclopenta-1,3-diene;chloride
CID 23039190
bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride
CID 22619663
methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 22027318
hydride;bis(2-methylcyclopenta-1,3-diene);tantalum(2+)
CID 173032575

Frequently Asked Questions

What is the IUPAC name of bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride (CID 175124905) is bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride.
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride is Br.Br.Br.CC1=[C-]CC=C1.CC1=[C-]CC=C1.Cl.Cl.Cl.[Zr].[Zr].
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride?
The InChIKey is ZAJJCENODDUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.3BrH.3ClH.2Zr/c2*1-6-4-2-3-5-6;;;;;;;;/h2*2,4H,3H2,1H3;6*1H;;/q2*-1;;;;;;;;.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride?
bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride has a molecular weight of 692.81 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride is sourced from PubChem (CID 175124905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).