bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride

C13H18Cl2Hf — CID 87162561

IUPACbis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride
SMILESCC(C)=[Hf+2].Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1
InChIInChI=1S/2C5H5.C3H6.2ClH.Hf/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyHPFLOBORBQEOHP-UHFFFAOYSA-N
MW423.68 g/mol
LogP4.20
Rot. Bonds

About bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride

bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride (PubChem CID 87162561) has the molecular formula C13H18Cl2Hf and a molecular weight of 423.68 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride
PubChem CID87162561
Molecular FormulaC13H18Cl2Hf
Molecular Weight423.68 g/mol
Exact Mass424.03
IUPAC Namebis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride
SMILESCC(C)=[Hf+2].Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1
InChIInChI=1S/2C5H5.C3H6.2ClH.Hf/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyHPFLOBORBQEOHP-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 54.20
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(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride?
The IUPAC name of bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride (CID 87162561) is bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride is CC(C)=[Hf+2].Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.
What is the InChIKey of bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride?
The InChIKey is HPFLOBORBQEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C3H6.2ClH.Hf/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride?
bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride has a molecular weight of 423.68 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dihydrochloride is sourced from PubChem (CID 87162561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).