2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)

C22H40HfN4 — CID 89396387

IUPAC2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Hf+4]
InChIInChI=1S/C12H20N.C6H8N.2C2H6N.Hf/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4
InChIKeyWCMWBWBHXQEMEW-UHFFFAOYSA-N
MW539.08 g/mol
LogP6.08
Rot. Bonds

About 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)

2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+) (PubChem CID 89396387) has the molecular formula C22H40HfN4 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+).

Molecular Properties

Compound Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)
PubChem CID89396387
Molecular FormulaC22H40HfN4
Molecular Weight539.08 g/mol
Exact Mass540.27
IUPAC Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Hf+4]
InChIInChI=1S/C12H20N.C6H8N.2C2H6N.Hf/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4
InChIKeyWCMWBWBHXQEMEW-UHFFFAOYSA-N
XLogP6.08
TPSA59.78 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.08
H-Bond Donors ≤ 52
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 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)?
The IUPAC name of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+) (CID 89396387) is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+).
What is the SMILES notation for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)?
The canonical SMILES for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+) is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Hf+4].
What is the InChIKey of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)?
The InChIKey is WCMWBWBHXQEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C6H8N.2C2H6N.Hf/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4.
What are the key properties of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+)?
2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+) has a molecular weight of 539.08 g/mol, XLogP of 6.08, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;hafnium(4+) is sourced from PubChem (CID 89396387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).