bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)

C34H62HfN2 — CID 87996477

IUPACbis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCC[N-]CCCC.CCCC[N-]CCCC.[Hf+4]
InChIInChI=1S/2C9H13.2C8H18N.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*1-3-5-7-9-8-6-4-2;/h2*4,7H,2-3,5-6H2,1H3;2*3-8H2,1-2H3;/q4*-1;+4
InChIKeyUBJCOBDFWJETEV-UHFFFAOYSA-N
MW677.37 g/mol
LogP11.65
Rot. Bonds18

About bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)

bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+) (PubChem CID 87996477) has the molecular formula C34H62HfN2 and a molecular weight of 677.37 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)
PubChem CID87996477
Molecular FormulaC34H62HfN2
Molecular Weight677.37 g/mol
Exact Mass678.44
IUPAC Namebis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCC[N-]CCCC.CCCC[N-]CCCC.[Hf+4]
InChIInChI=1S/2C9H13.2C8H18N.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*1-3-5-7-9-8-6-4-2;/h2*4,7H,2-3,5-6H2,1H3;2*3-8H2,1-2H3;/q4*-1;+4
InChIKeyUBJCOBDFWJETEV-UHFFFAOYSA-N
XLogP11.65
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.37
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+) (CID 87996477) is bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCC[N-]CCCC.CCCC[N-]CCCC.[Hf+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)?
The InChIKey is UBJCOBDFWJETEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C8H18N.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*1-3-5-7-9-8-6-4-2;/h2*4,7H,2-3,5-6H2,1H3;2*3-8H2,1-2H3;/q4*-1;+4.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+)?
bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+) has a molecular weight of 677.37 g/mol, XLogP of 11.65, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);bis(dibutylazanide);hafnium(4+) is sourced from PubChem (CID 87996477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).