hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride

C28H36Cl4HfZr — CID 173283679

IUPAChafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Cl-].[Hf+4].[Zr+4]
InChIInChI=1S/2C8H11.2C6H7.4ClH.Hf.Zr/c2*1-2-5-8-6-3-4-7-8;2*1-6-4-2-3-5-6;;;;;;/h2*3,6H,2,4-5H2,1H3;2*2,4H,3H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyXDEZXWDPUFSEFF-UHFFFAOYSA-J
MW784.12 g/mol
LogP-3.65
Rot. Bonds4

About hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride

hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride (PubChem CID 173283679) has the molecular formula C28H36Cl4HfZr and a molecular weight of 784.12 g/mol. Its IUPAC name is hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride.

Molecular Properties

Compound Namehafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride
PubChem CID173283679
Molecular FormulaC28H36Cl4HfZr
Molecular Weight784.12 g/mol
Exact Mass782.01
IUPAC Namehafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Cl-].[Hf+4].[Zr+4]
InChIInChI=1S/2C8H11.2C6H7.4ClH.Hf.Zr/c2*1-2-5-8-6-3-4-7-8;2*1-6-4-2-3-5-6;;;;;;/h2*3,6H,2,4-5H2,1H3;2*2,4H,3H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyXDEZXWDPUFSEFF-UHFFFAOYSA-J
XLogP-3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.12
LogP ≤ 5-3.65
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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Frequently Asked Questions

What is the IUPAC name of hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride?
The IUPAC name of hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride (CID 173283679) is hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride.
What is the SMILES notation for hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride?
The canonical SMILES for hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride is CC1=[C-]CC=C1.CC1=[C-]CC=C1.CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Cl-].[Cl-].[Hf+4].[Zr+4].
What is the InChIKey of hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride?
The InChIKey is XDEZXWDPUFSEFF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H11.2C6H7.4ClH.Hf.Zr/c2*1-2-5-8-6-3-4-7-8;2*1-6-4-2-3-5-6;;;;;;/h2*3,6H,2,4-5H2,1H3;2*2,4H,3H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4.
What are the key properties of hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride?
hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride has a molecular weight of 784.12 g/mol, XLogP of -3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);bis(2-methylcyclopenta-1,3-diene);bis(2-propylcyclopenta-1,3-diene);zirconium(4+);tetrachloride is sourced from PubChem (CID 173283679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).