bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride

C11H12Cl2Zr-2 — CID 18407438

IUPACbis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/2C5H5.CH2.2ClH.Zr/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTYFUGXHWGUMPEA-UHFFFAOYSA-L
MW306.35 g/mol
LogP-3.42
Rot. Bonds

About bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride

bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride (PubChem CID 18407438) has the molecular formula C11H12Cl2Zr-2 and a molecular weight of 306.35 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
PubChem CID18407438
Molecular FormulaC11H12Cl2Zr-2
Molecular Weight306.35 g/mol
Exact Mass303.94
IUPAC Namebis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/2C5H5.CH2.2ClH.Zr/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTYFUGXHWGUMPEA-UHFFFAOYSA-L
XLogP-3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-3.42
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(cyclopenta-1,3-diene);hydride;methylidenezirconium(2+)
CID 173290010
cyclopenta-1,3-diene;zirconium(4+);tetrachloride
CID 173166771
bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
cyclopenta-1,3-diene;ethene;zirconium
CID 173040217
cobalt;cyclopenta-1,3-diene;ethene
CID 173205523
carbanide;cyclopenta-1,3-diene;titanium(4+);chloride
CID 87905674
cesium cyclopenta-1,3-diene
CID 18362255
tris(cyclopenta-1,3-diene);gold(3+)
CID 174872260
strontium bis(cyclopenta-1,3-diene)
CID 14513562
bis(cyclopenta-1,3-diene);vanadium(2+)
CID 73455747

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride (CID 18407438) is bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride is C=[Zr+2].[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The InChIKey is TYFUGXHWGUMPEA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.CH2.2ClH.Zr/c2*1-2-4-5-3-1;;;;/h2*1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride has a molecular weight of 306.35 g/mol, XLogP of -3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride is sourced from PubChem (CID 18407438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).