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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Related Compounds

bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride
CID 158362969
carbanide;bis((4-methylcyclopenta-1,4-dien-1-yl)benzene);silylidenetitanium;dihydrochloride
CID 173299806
(4-tert-butylcyclohexa-1,4-dien-1-yl)benzene
CID 10798618
bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87865078
bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);trimethyl(methylsilyl)silane;zirconium(4+);dichloride
CID 173283440
bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride
CID 87162514
(4-tert-butylcyclopenta-1,3-dien-1-yl)benzene
CID 59251609
bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium
CID 173323329
hafnium(4+);bis((3-methylcyclopenta-1,3-dien-1-yl)benzene);trimethyl(methylsilyl)silane;dichloride
CID 173283156
(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride
CID 162047875
bis((3-methylcyclopenta-1,3-dien-1-yl)benzene);zirconium(4+);dichloride
CID 174410775
2-tert-butyl-4-phenyl-1H-indene
CID 87188208

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).