bis(5-methylcyclopenta-1,3-diene);zirconium(4+)

C12H14Zr+2 — CID 159550876

IUPACbis(5-methylcyclopenta-1,3-diene);zirconium(4+)
SMILESC[c-]1cccc1.C[c-]1cccc1.[Zr+4]
InChIInChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+4
InChIKeyDRTQRQJHQJNTRV-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.43
Rot. Bonds

About bis(5-methylcyclopenta-1,3-diene);zirconium(4+)

bis(5-methylcyclopenta-1,3-diene);zirconium(4+) (PubChem CID 159550876) has the molecular formula C12H14Zr+2 and a molecular weight of 249.47 g/mol. Its IUPAC name is bis(5-methylcyclopenta-1,3-diene);zirconium(4+).

Molecular Properties

Compound Namebis(5-methylcyclopenta-1,3-diene);zirconium(4+)
PubChem CID159550876
Molecular FormulaC12H14Zr+2
Molecular Weight249.47 g/mol
Exact Mass248.01
IUPAC Namebis(5-methylcyclopenta-1,3-diene);zirconium(4+)
SMILESC[c-]1cccc1.C[c-]1cccc1.[Zr+4]
InChIInChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+4
InChIKeyDRTQRQJHQJNTRV-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.43
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

Bis(methylcyclopentadienyl)titanium dichloride
CID 200234
Zirconium, dichlorobis((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)-
CID 15242020
Zirconium(2+) dicyclopenta-2,4-dien-1-ide
CID 15183825
Ethynylferrocene
CID 71311525
Methylcymantrene
CID 25511
Ferrocene, ethyl-
CID 92882
6-Methyl-6-phenylfulvene
CID 592822
Dichloro(eta5-2,4-cyclopentadien-1-yl)((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)titanium
CID 200235
Titanium(4+) chloride 2,2'-methylenedi(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 208248
Titanium(4+) chloride 2,2'-(propane-1,3-diyl)di(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 217094
Titanium(4+) chloride cyclopenta-2,4-dien-1-ide 2-ethylcyclopenta-2,4-dien-1-ide (1/2/1/1)
CID 3061451
Titanium(4+) chloride 2,2'-(ethane-1,1-diyl)di(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 3061456

Frequently Asked Questions

What is the IUPAC name of bis(5-methylcyclopenta-1,3-diene);zirconium(4+)?
The IUPAC name of bis(5-methylcyclopenta-1,3-diene);zirconium(4+) (CID 159550876) is bis(5-methylcyclopenta-1,3-diene);zirconium(4+).
What is the SMILES notation for bis(5-methylcyclopenta-1,3-diene);zirconium(4+)?
The canonical SMILES for bis(5-methylcyclopenta-1,3-diene);zirconium(4+) is C[c-]1cccc1.C[c-]1cccc1.[Zr+4].
What is the InChIKey of bis(5-methylcyclopenta-1,3-diene);zirconium(4+)?
The InChIKey is DRTQRQJHQJNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+4.
What are the key properties of bis(5-methylcyclopenta-1,3-diene);zirconium(4+)?
bis(5-methylcyclopenta-1,3-diene);zirconium(4+) has a molecular weight of 249.47 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylcyclopenta-1,3-diene);zirconium(4+) is sourced from PubChem (CID 159550876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).