bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride

C22H34Cl2Zr — CID 87133265

IUPACbis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCCCC1=[C-]CC=C1.CCCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H17.2ClH.Zr/c2*1-2-3-4-5-8-11-9-6-7-10-11;;;/h2*6,9H,2-5,7-8H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMJBOCZHMSYCWCJ-UHFFFAOYSA-L
MW460.64 g/mol
LogP1.30
Rot. Bonds10

About bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87133265) has the molecular formula C22H34Cl2Zr and a molecular weight of 460.64 g/mol. Its IUPAC name is bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87133265
Molecular FormulaC22H34Cl2Zr
Molecular Weight460.64 g/mol
Exact Mass458.11
IUPAC Namebis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCCCC1=[C-]CC=C1.CCCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H17.2ClH.Zr/c2*1-2-3-4-5-8-11-9-6-7-10-11;;;/h2*6,9H,2-5,7-8H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMJBOCZHMSYCWCJ-UHFFFAOYSA-L
XLogP1.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22311232
hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
bis(2-heptylcyclopenta-1,3-diene);iron(2+)
CID 20531351
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
CID 22323867
sodium;2-hexylcyclopenta-1,3-diene;oxolane
CID 175411309
bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
CID 88592709

Frequently Asked Questions

What is the IUPAC name of bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87133265) is bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCCCCCC1=[C-]CC=C1.CCCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is MJBOCZHMSYCWCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H17.2ClH.Zr/c2*1-2-3-4-5-8-11-9-6-7-10-11;;;/h2*6,9H,2-5,7-8H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 460.64 g/mol, XLogP of 1.30, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87133265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).