bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride

C32H40Cl2HfSi-2 — CID 158362969

IUPACbis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride
SMILESCC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.C[Si](C)=[Hf+2].[Cl-].[Cl-]
InChIInChI=1S/2C15H17.C2H6Si.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;1-3-2;;;/h2*4-8,11H,10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYKJNUJIZJRUSQW-UHFFFAOYSA-L
MW702.15 g/mol
LogP3.29
Rot. Bonds2

About bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride

bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride (PubChem CID 158362969) has the molecular formula C32H40Cl2HfSi-2 and a molecular weight of 702.15 g/mol. Its IUPAC name is bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namebis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride
PubChem CID158362969
Molecular FormulaC32H40Cl2HfSi-2
Molecular Weight702.15 g/mol
Exact Mass702.18
IUPAC Namebis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride
SMILESCC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.C[Si](C)=[Hf+2].[Cl-].[Cl-]
InChIInChI=1S/2C15H17.C2H6Si.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;1-3-2;;;/h2*4-8,11H,10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYKJNUJIZJRUSQW-UHFFFAOYSA-L
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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);dimethylsilylidenehafnium(2+);dichloride?
The IUPAC name of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride (CID 158362969) is bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride.
What is the SMILES notation for bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride?
The canonical SMILES for bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride is CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.CC(C)(C)C1=CC(c2ccccc2)=[C-]C1.C[Si](C)=[Hf+2].[Cl-].[Cl-].
What is the InChIKey of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride?
The InChIKey is YKJNUJIZJRUSQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H17.C2H6Si.2ClH.Hf/c2*1-15(2,3)14-10-9-13(11-14)12-7-5-4-6-8-12;1-3-2;;;/h2*4-8,11H,10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride?
bis((4-tert-butylcyclopenta-1,4-dien-1-yl)benzene);dimethylsilylidenehafnium(2+);dichloride has a molecular weight of 702.15 g/mol, XLogP of 3.29, 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);dimethylsilylidenehafnium(2+);dichloride is sourced from PubChem (CID 158362969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).