tris(naphthalene-1-carboxylate);octyltin(3+)

C41H38O6Sn — CID 159919940

IUPACtris(naphthalene-1-carboxylate);octyltin(3+)
SMILESCCCCCCCC[Sn+3].O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/3C11H8O2.C8H17.Sn/c3*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-5-7-8-6-4-2;/h3*1-7H,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyNYGPTHSATZAGPB-UHFFFAOYSA-K
MW745.46 g/mol
LogP6.54
Rot. Bonds9

About tris(naphthalene-1-carboxylate);octyltin(3+)

tris(naphthalene-1-carboxylate);octyltin(3+) (PubChem CID 159919940) has the molecular formula C41H38O6Sn and a molecular weight of 745.46 g/mol. Its IUPAC name is tris(naphthalene-1-carboxylate);octyltin(3+).

Molecular Properties

Compound Nametris(naphthalene-1-carboxylate);octyltin(3+)
PubChem CID159919940
Molecular FormulaC41H38O6Sn
Molecular Weight745.46 g/mol
Exact Mass746.17
IUPAC Nametris(naphthalene-1-carboxylate);octyltin(3+)
SMILESCCCCCCCC[Sn+3].O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/3C11H8O2.C8H17.Sn/c3*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-5-7-8-6-4-2;/h3*1-7H,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeyNYGPTHSATZAGPB-UHFFFAOYSA-K
XLogP6.54
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(naphthalene-1-carboxylate);octyltin(3+)?
The IUPAC name of tris(naphthalene-1-carboxylate);octyltin(3+) (CID 159919940) is tris(naphthalene-1-carboxylate);octyltin(3+).
What is the SMILES notation for tris(naphthalene-1-carboxylate);octyltin(3+)?
The canonical SMILES for tris(naphthalene-1-carboxylate);octyltin(3+) is CCCCCCCC[Sn+3].O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.
What is the InChIKey of tris(naphthalene-1-carboxylate);octyltin(3+)?
The InChIKey is NYGPTHSATZAGPB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H8O2.C8H17.Sn/c3*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-5-7-8-6-4-2;/h3*1-7H,(H,12,13);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of tris(naphthalene-1-carboxylate);octyltin(3+)?
tris(naphthalene-1-carboxylate);octyltin(3+) has a molecular weight of 745.46 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(naphthalene-1-carboxylate);octyltin(3+) is sourced from PubChem (CID 159919940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).