tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)

C55H40N3O7Sc — CID 139199026

IUPACtris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)
SMILESCCOCC.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[Sc+3]
InChIInChI=1S/3C17H11NO2.C4H10O.Sc/c3*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;1-3-5-4-2;/h3*1-10,19H;3-4H2,1-2H3;/q;;;;+3/p-3
InChIKeyUCGDLQRDKRFEED-UHFFFAOYSA-K
MW899.89 g/mol
LogP12.21
Rot. Bonds5

About tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)

tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+) (PubChem CID 139199026) has the molecular formula C55H40N3O7Sc and a molecular weight of 899.89 g/mol. Its IUPAC name is tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+).

Molecular Properties

Compound Nametris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)
PubChem CID139199026
Molecular FormulaC55H40N3O7Sc
Molecular Weight899.89 g/mol
Exact Mass899.24
IUPAC Nametris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)
SMILESCCOCC.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[Sc+3]
InChIInChI=1S/3C17H11NO2.C4H10O.Sc/c3*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;1-3-5-4-2;/h3*1-10,19H;3-4H2,1-2H3;/q;;;;+3/p-3
InChIKeyUCGDLQRDKRFEED-UHFFFAOYSA-K
XLogP12.21
TPSA156.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.89
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)?
The IUPAC name of tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+) (CID 139199026) is tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+).
What is the SMILES notation for tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)?
The canonical SMILES for tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+) is CCOCC.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[O-]c1cc2ccccc2cc1-c1nc2ccccc2o1.[Sc+3].
What is the InChIKey of tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)?
The InChIKey is UCGDLQRDKRFEED-UHFFFAOYSA-K. The full InChI is InChI=1S/3C17H11NO2.C4H10O.Sc/c3*19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;1-3-5-4-2;/h3*1-10,19H;3-4H2,1-2H3;/q;;;;+3/p-3.
What are the key properties of tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)?
tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+) has a molecular weight of 899.89 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+) is sourced from PubChem (CID 139199026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).