bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride

C28H30Cl2Hf — CID 87970939

IUPACbis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride
SMILESCC1=C(C)CC(c2ccc(C)cc2)=[C-]1.CC1=C(C)CC(c2ccc(C)cc2)=[C-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C14H15.2ClH.Hf/c2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-14;;;/h2*4-7H,8H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVDTUMXVZEFAWQW-UHFFFAOYSA-L
MW615.94 g/mol
LogP1.85
Rot. Bonds2

About bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride

bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride (PubChem CID 87970939) has the molecular formula C28H30Cl2Hf and a molecular weight of 615.94 g/mol. Its IUPAC name is bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride.

Molecular Properties

Compound Namebis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride
PubChem CID87970939
Molecular FormulaC28H30Cl2Hf
Molecular Weight615.94 g/mol
Exact Mass616.12
IUPAC Namebis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride
SMILESCC1=C(C)CC(c2ccc(C)cc2)=[C-]1.CC1=C(C)CC(c2ccc(C)cc2)=[C-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C14H15.2ClH.Hf/c2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-14;;;/h2*4-7H,8H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVDTUMXVZEFAWQW-UHFFFAOYSA-L
XLogP1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.94
LogP ≤ 51.85
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(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride?
The IUPAC name of bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride (CID 87970939) is bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride.
What is the SMILES notation for bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride?
The canonical SMILES for bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride is CC1=C(C)CC(c2ccc(C)cc2)=[C-]1.CC1=C(C)CC(c2ccc(C)cc2)=[C-]1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride?
The InChIKey is VDTUMXVZEFAWQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H15.2ClH.Hf/c2*1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-14;;;/h2*4-7H,8H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride?
bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride has a molecular weight of 615.94 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride is sourced from PubChem (CID 87970939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).