bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium

C20H30Hf-2 — CID 173266465

IUPACbis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium
SMILESCCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.[Hf]
InChIInChI=1S/2C10H15.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;/h2*7H,3-6H2,1-2H3;/q2*-1;
InChIKeyVEIBDIDBOVXSJH-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.51
Rot. Bonds6

About bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium

bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium (PubChem CID 173266465) has the molecular formula C20H30Hf-2 and a molecular weight of 448.95 g/mol. Its IUPAC name is bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium.

Molecular Properties

Compound Namebis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium
PubChem CID173266465
Molecular FormulaC20H30Hf-2
Molecular Weight448.95 g/mol
Exact Mass450.18
IUPAC Namebis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium
SMILESCCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.[Hf]
InChIInChI=1S/2C10H15.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;/h2*7H,3-6H2,1-2H3;/q2*-1;
InChIKeyVEIBDIDBOVXSJH-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.51
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(3-butyl-1-methylcyclopenta-1,3-diene);hafnium?
The IUPAC name of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium (CID 173266465) is bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium.
What is the SMILES notation for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium?
The canonical SMILES for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium is CCCCC1=CCC(C)=[C-]1.CCCCC1=CCC(C)=[C-]1.[Hf].
What is the InChIKey of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium?
The InChIKey is VEIBDIDBOVXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.Hf/c2*1-3-4-5-10-7-6-9(2)8-10;/h2*7H,3-6H2,1-2H3;/q2*-1;.
What are the key properties of bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium?
bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium has a molecular weight of 448.95 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium is sourced from PubChem (CID 173266465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).