2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)

C23H48HfNO3- — CID 87312242

IUPAC2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)
SMILESCC(C)O.CC(C)O.CC(C)O.CCC(C)(C)c1ccc(C(C)(C)CC)[n-]1.[Hf]
InChIInChI=1S/C14H24N.3C3H8O.Hf/c1-7-13(3,4)11-9-10-12(15-11)14(5,6)8-2;3*1-3(2)4;/h9-10H,7-8H2,1-6H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeyYDMATOAIWGPGEF-UHFFFAOYSA-N
MW565.13 g/mol
LogP5.18
Rot. Bonds4

About 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)

2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) (PubChem CID 87312242) has the molecular formula C23H48HfNO3- and a molecular weight of 565.13 g/mol. Its IUPAC name is 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol).

Molecular Properties

Compound Name2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)
PubChem CID87312242
Molecular FormulaC23H48HfNO3-
Molecular Weight565.13 g/mol
Exact Mass566.31
IUPAC Name2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)
SMILESCC(C)O.CC(C)O.CC(C)O.CCC(C)(C)c1ccc(C(C)(C)CC)[n-]1.[Hf]
InChIInChI=1S/C14H24N.3C3H8O.Hf/c1-7-13(3,4)11-9-10-12(15-11)14(5,6)8-2;3*1-3(2)4;/h9-10H,7-8H2,1-6H3;3*3-4H,1-2H3;/q-1;;;;
InChIKeyYDMATOAIWGPGEF-UHFFFAOYSA-N
XLogP5.18
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.13
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)?
The IUPAC name of 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) (CID 87312242) is 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol).
What is the SMILES notation for 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)?
The canonical SMILES for 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) is CC(C)O.CC(C)O.CC(C)O.CCC(C)(C)c1ccc(C(C)(C)CC)[n-]1.[Hf].
What is the InChIKey of 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)?
The InChIKey is YDMATOAIWGPGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N.3C3H8O.Hf/c1-7-13(3,4)11-9-10-12(15-11)14(5,6)8-2;3*1-3(2)4;/h9-10H,7-8H2,1-6H3;3*3-4H,1-2H3;/q-1;;;;.
What are the key properties of 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol)?
2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) has a molecular weight of 565.13 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylbutan-2-yl)pyrrol-1-ide;hafnium;tris(propan-2-ol) is sourced from PubChem (CID 87312242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).