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'}

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Related Compounds

sodium 2-butan-2-ylcyclopenta-1,3-diene
CID 23120725
bis(2-butan-2-ylcyclopenta-1,3-diene);hafnium;dihydrochloride
CID 87652986
2-cyclopenta-1,4-dien-1-ylpropyl(dimethyl)phosphane;zirconium;trihydrochloride
CID 173325373
2-(1-methoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
CID 87976721
bis(2-propan-2-ylcyclopenta-1,3-diene);vanadium(2+)
CID 18368656
manganese(2+);bis(2-propan-2-ylcyclopenta-1,3-diene)
CID 68843946
2-(1-ethoxypropyl)cyclopenta-1,3-diene;titanium;dihydrochloride
CID 87977543
CID 173337639
CID 173337639
2-(1-propan-2-ylsulfanylethyl)cyclopenta-1,3-diene;titanium;dihydrochloride
CID 87976125
2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride
CID 87977703
1-cyclopenta-1,4-dien-1-ylpropyl-dimethyl-trimethylsilyloxysilane;titanium;dihydrochloride
CID 87976404
cyclopenta-1,3-diene;1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;zirconium(2+);dihydrochloride
CID 87936682

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).