tris(2-butylcyclopenta-1,3-diene);yttrium(3+)

C27H39Y — CID 19362360

IUPACtris(2-butylcyclopenta-1,3-diene);yttrium(3+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Y+3]
InChIInChI=1S/3C9H13.Y/c3*1-2-3-6-9-7-4-5-8-9;/h3*4,7H,2-3,5-6H2,1H3;/q3*-1;+3
InChIKeyAERMMSPPPKCVDC-UHFFFAOYSA-N
MW452.52 g/mol
LogP8.60
Rot. Bonds9

About tris(2-butylcyclopenta-1,3-diene);yttrium(3+)

tris(2-butylcyclopenta-1,3-diene);yttrium(3+) (PubChem CID 19362360) has the molecular formula C27H39Y and a molecular weight of 452.52 g/mol. Its IUPAC name is tris(2-butylcyclopenta-1,3-diene);yttrium(3+).

Molecular Properties

Compound Nametris(2-butylcyclopenta-1,3-diene);yttrium(3+)
PubChem CID19362360
Molecular FormulaC27H39Y
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Nametris(2-butylcyclopenta-1,3-diene);yttrium(3+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Y+3]
InChIInChI=1S/3C9H13.Y/c3*1-2-3-6-9-7-4-5-8-9;/h3*4,7H,2-3,5-6H2,1H3;/q3*-1;+3
InChIKeyAERMMSPPPKCVDC-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 58.60
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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Frequently Asked Questions

What is the IUPAC name of tris(2-butylcyclopenta-1,3-diene);yttrium(3+)?
The IUPAC name of tris(2-butylcyclopenta-1,3-diene);yttrium(3+) (CID 19362360) is tris(2-butylcyclopenta-1,3-diene);yttrium(3+).
What is the SMILES notation for tris(2-butylcyclopenta-1,3-diene);yttrium(3+)?
The canonical SMILES for tris(2-butylcyclopenta-1,3-diene);yttrium(3+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Y+3].
What is the InChIKey of tris(2-butylcyclopenta-1,3-diene);yttrium(3+)?
The InChIKey is AERMMSPPPKCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Y/c3*1-2-3-6-9-7-4-5-8-9;/h3*4,7H,2-3,5-6H2,1H3;/q3*-1;+3.
What are the key properties of tris(2-butylcyclopenta-1,3-diene);yttrium(3+)?
tris(2-butylcyclopenta-1,3-diene);yttrium(3+) has a molecular weight of 452.52 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-butylcyclopenta-1,3-diene);yttrium(3+) is sourced from PubChem (CID 19362360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).