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

C16H22Br2Zr — CID 88619971

IUPACbis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide
SMILESCc1cc(C)[c-](C)c1.Cc1cc(C)[c-](C)c1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C8H11.2BrH.Zr/c2*1-6-4-7(2)8(3)5-6;;;/h2*4-5H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUECWRPHACDSYEN-UHFFFAOYSA-L
MW465.38 g/mol
LogP-1.33
Rot. Bonds

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

bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide (PubChem CID 88619971) has the molecular formula C16H22Br2Zr and a molecular weight of 465.38 g/mol. Its IUPAC name is bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide.

Molecular Properties

Compound Namebis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide
PubChem CID88619971
Molecular FormulaC16H22Br2Zr
Molecular Weight465.38 g/mol
Exact Mass461.91
IUPAC Namebis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide
SMILESCc1cc(C)[c-](C)c1.Cc1cc(C)[c-](C)c1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C8H11.2BrH.Zr/c2*1-6-4-7(2)8(3)5-6;;;/h2*4-5H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUECWRPHACDSYEN-UHFFFAOYSA-L
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(pentamethylcyclopentadienyl)zirconium dichloride
CID 16058028
Potassium tetramethylcyclopentadienide
CID 12980203
Tris(tetramethylcyclopentadienyl)terbium(III)
CID 16213821
Vanadocene, decamethyl-
CID 50919679
Bis(pentamethylcyclopentadienyl)magnesium
CID 85989761
Bis(pentamethylcyclopentadienyl)osmium
CID 15855678
Iron(2+);bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene)
CID 15807221
Magnesium bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-ide)
CID 24942212
(Trifluoromethyl)tetramethylruthenocene
CID 134817904
Bis(tetraisopropylcyclopentadienyl)chromium(II)
CID 15865787
1,2,3,5-Tetramethylcyclopenta-1,3-diene
CID 5069407
Lithium, (2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)-
CID 10898734

Frequently Asked Questions

What is the IUPAC name of bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide?
The IUPAC name of bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide (CID 88619971) is bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide.
What is the SMILES notation for bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide?
The canonical SMILES for bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide is Cc1cc(C)[c-](C)c1.Cc1cc(C)[c-](C)c1.[Br-].[Br-].[Zr+4].
What is the InChIKey of bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide?
The InChIKey is UECWRPHACDSYEN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H11.2BrH.Zr/c2*1-6-4-7(2)8(3)5-6;;;/h2*4-5H,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide?
bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide has a molecular weight of 465.38 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,5-trimethylcyclopenta-1,3-diene);zirconium(4+);dibromide is sourced from PubChem (CID 88619971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).