benzene;scandium(3+)

C18H15Sc — CID 86205481

IUPACbenzene;scandium(3+)
SMILES[Sc+3].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/3C6H5.Sc/c3*1-2-4-6-5-3-1;/h3*1-5H;/q3*-1;+3
InChIKeyZIQQAUQQYRIWBN-UHFFFAOYSA-N
MW276.27 g/mol
LogP4.46
Rot. Bonds

About benzene;scandium(3+)

benzene;scandium(3+) (PubChem CID 86205481) has the molecular formula C18H15Sc and a molecular weight of 276.27 g/mol. Its IUPAC name is benzene;scandium(3+).

Molecular Properties

Compound Namebenzene;scandium(3+)
PubChem CID86205481
Molecular FormulaC18H15Sc
Molecular Weight276.27 g/mol
Exact Mass276.07
IUPAC Namebenzene;scandium(3+)
SMILES[Sc+3].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/3C6H5.Sc/c3*1-2-4-6-5-3-1;/h3*1-5H;/q3*-1;+3
InChIKeyZIQQAUQQYRIWBN-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 54.46
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 benzene;scandium(3+)?
The IUPAC name of benzene;scandium(3+) (CID 86205481) is benzene;scandium(3+).
What is the SMILES notation for benzene;scandium(3+)?
The canonical SMILES for benzene;scandium(3+) is [Sc+3].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;scandium(3+)?
The InChIKey is ZIQQAUQQYRIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5.Sc/c3*1-2-4-6-5-3-1;/h3*1-5H;/q3*-1;+3.
What are the key properties of benzene;scandium(3+)?
benzene;scandium(3+) has a molecular weight of 276.27 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;scandium(3+) is sourced from PubChem (CID 86205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).