tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)

C27H39Pr — CID 23120720

IUPACtris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)
SMILESCCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.[Pr+3]
InChIInChI=1S/3C9H13.Pr/c3*1-3-8(2)9-6-4-5-7-9;/h3*4,6,8H,3,5H2,1-2H3;/q3*-1;+3
InChIKeyQNPBHMHTXVWURY-UHFFFAOYSA-N
MW504.52 g/mol
LogP8.17
Rot. Bonds6

About tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)

tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) (PubChem CID 23120720) has the molecular formula C27H39Pr and a molecular weight of 504.52 g/mol. Its IUPAC name is tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+).

Molecular Properties

Compound Nametris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)
PubChem CID23120720
Molecular FormulaC27H39Pr
Molecular Weight504.52 g/mol
Exact Mass504.21
IUPAC Nametris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)
SMILESCCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.[Pr+3]
InChIInChI=1S/3C9H13.Pr/c3*1-3-8(2)9-6-4-5-7-9;/h3*4,6,8H,3,5H2,1-2H3;/q3*-1;+3
InChIKeyQNPBHMHTXVWURY-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) 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 tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)?
The IUPAC name of tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) (CID 23120720) is tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+).
What is the SMILES notation for tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)?
The canonical SMILES for tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) is CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.CCC(C)C1=[C-]CC=C1.[Pr+3].
What is the InChIKey of tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)?
The InChIKey is QNPBHMHTXVWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Pr/c3*1-3-8(2)9-6-4-5-7-9;/h3*4,6,8H,3,5H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+)?
tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) has a molecular weight of 504.52 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-butan-2-ylcyclopenta-1,3-diene);praseodymium(3+) is sourced from PubChem (CID 23120720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).