cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride

C13H17ClHf — CID 87676001

IUPACcyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride
SMILESC=[Hf+2].CC1=C(C)C[C-]=C1.Cl.[C-]1=CC=CC1
InChIInChI=1S/C7H9.C5H5.CH2.ClH.Hf/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;1H;/q2*-1;;;+2
InChIKeyDFKAUSIYAYPZIQ-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.78
Rot. Bonds

About cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride

cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride (PubChem CID 87676001) has the molecular formula C13H17ClHf and a molecular weight of 387.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride
PubChem CID87676001
Molecular FormulaC13H17ClHf
Molecular Weight387.22 g/mol
Exact Mass388.05
IUPAC Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride
SMILESC=[Hf+2].CC1=C(C)C[C-]=C1.Cl.[C-]1=CC=CC1
InChIInChI=1S/C7H9.C5H5.CH2.ClH.Hf/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;1H;/q2*-1;;;+2
InChIKeyDFKAUSIYAYPZIQ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.78
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 cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride?
The IUPAC name of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride (CID 87676001) is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride is C=[Hf+2].CC1=C(C)C[C-]=C1.Cl.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride?
The InChIKey is DFKAUSIYAYPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.C5H5.CH2.ClH.Hf/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;1H2;1H;/q2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride?
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride has a molecular weight of 387.22 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride is sourced from PubChem (CID 87676001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).