bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride

C18H28Hf-4 — CID 173149571

IUPACbis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[H-].[H-].[Hf]
InChIInChI=1S/2C9H13.Hf.2H/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;;;/q2*-1;;2*-1
InChIKeyPAHLUZLVVGBDGQ-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.67
Rot. Bonds

About bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride

bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride (PubChem CID 173149571) has the molecular formula C18H28Hf-4 and a molecular weight of 422.91 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
PubChem CID173149571
Molecular FormulaC18H28Hf-4
Molecular Weight422.91 g/mol
Exact Mass424.17
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[H-].[H-].[Hf]
InChIInChI=1S/2C9H13.Hf.2H/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;;;/q2*-1;;2*-1
InChIKeyPAHLUZLVVGBDGQ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.67
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 bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride (CID 173149571) is bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[H-].[H-].[Hf].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride?
The InChIKey is PAHLUZLVVGBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Hf.2H/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;;;/q2*-1;;2*-1.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride?
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride has a molecular weight of 422.91 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride is sourced from PubChem (CID 173149571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).