bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride

C16H24Cl2Zr — CID 87674700

IUPACbis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC1=CC[C-]=C1C.CCC1=CC[C-]=C1C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C8H11.2ClH.Zr/c2*1-3-8-6-4-5-7(8)2;;;/h2*6H,3-4H2,1-2H3;2*1H;/q2*-1;;;+2
InChIKeyHOVKPZGDPZTXPP-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.79
Rot. Bonds2

About bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride

bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 87674700) has the molecular formula C16H24Cl2Zr and a molecular weight of 378.50 g/mol. Its IUPAC name is bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID87674700
Molecular FormulaC16H24Cl2Zr
Molecular Weight378.50 g/mol
Exact Mass376.03
IUPAC Namebis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC1=CC[C-]=C1C.CCC1=CC[C-]=C1C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C8H11.2ClH.Zr/c2*1-3-8-6-4-5-7(8)2;;;/h2*6H,3-4H2,1-2H3;2*1H;/q2*-1;;;+2
InChIKeyHOVKPZGDPZTXPP-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.79
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

Zirconium(4+) chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 21226306
Titanium(4+) chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 74765430
Magnesium bis(2-propylcyclopenta-1,3-dien-1-ide)
CID 71434149
5-Germaspiro[4.4]nona-1,3,6,8-tetraene, 2,7-diethyl-1,4,6,9-tetramethyl-
CID 590281
Bis(n-butylcyclopentadienyl)zirconium
CID 21225703
Hafnium chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 17833083
Bis(butylcyclopentadienyl)hafnium(IV) dichloride
CID 21908589
Zirconium(4+) chloride 2-tert-butylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 22323813
Hafnium chloride 2-butylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 73852996
C18H26Cl2Zr
CID 170842648
CID 170842649
CID 170842649
5,5'-(Hexane-2,5-diylidene)di(cyclopenta-1,3-diene)
CID 14951997

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride (CID 87674700) is bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride is CCC1=CC[C-]=C1C.CCC1=CC[C-]=C1C.Cl.Cl.[Zr+2].
What is the InChIKey of bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is HOVKPZGDPZTXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11.2ClH.Zr/c2*1-3-8-6-4-5-7(8)2;;;/h2*6H,3-4H2,1-2H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 378.50 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).