bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride

C30H34Cl2Hf — CID 174391384

IUPACbis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride
SMILESCC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C15H17.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;;;/h2*4-8,11H,10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJIVIUEIIPXBISZ-UHFFFAOYSA-L
MW644.00 g/mol
LogP2.50
Rot. Bonds2

About bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride

bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride (PubChem CID 174391384) has the molecular formula C30H34Cl2Hf and a molecular weight of 644.00 g/mol. Its IUPAC name is bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride.

Molecular Properties

Compound Namebis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride
PubChem CID174391384
Molecular FormulaC30H34Cl2Hf
Molecular Weight644.00 g/mol
Exact Mass644.15
IUPAC Namebis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride
SMILESCC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C15H17.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;;;/h2*4-8,11H,10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJIVIUEIIPXBISZ-UHFFFAOYSA-L
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.00
LogP ≤ 52.50
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((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride?
The IUPAC name of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride (CID 174391384) is bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride.
What is the SMILES notation for bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride?
The canonical SMILES for bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride is CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride?
The InChIKey is JIVIUEIIPXBISZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H17.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;;;/h2*4-8,11H,10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride?
bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride has a molecular weight of 644.00 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);hafnium(4+);dichloride is sourced from PubChem (CID 174391384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).