tris(8-bromonaphthalene-1-carboxylate);indium(3+)

C33H18Br3InO6 — CID 22604448

IUPACtris(8-bromonaphthalene-1-carboxylate);indium(3+)
SMILESO=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.[In+3]
InChIInChI=1S/3C11H7BrO2.In/c3*12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14;/h3*1-6H,(H,13,14);/q;;;+3/p-3
InChIKeyKWKINQQYFIHSEA-UHFFFAOYSA-K
MW865.03 g/mol
LogP5.52
Rot. Bonds3

About tris(8-bromonaphthalene-1-carboxylate);indium(3+)

tris(8-bromonaphthalene-1-carboxylate);indium(3+) (PubChem CID 22604448) has the molecular formula C33H18Br3InO6 and a molecular weight of 865.03 g/mol. Its IUPAC name is tris(8-bromonaphthalene-1-carboxylate);indium(3+).

Molecular Properties

Compound Nametris(8-bromonaphthalene-1-carboxylate);indium(3+)
PubChem CID22604448
Molecular FormulaC33H18Br3InO6
Molecular Weight865.03 g/mol
Exact Mass861.77
IUPAC Nametris(8-bromonaphthalene-1-carboxylate);indium(3+)
SMILESO=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.[In+3]
InChIInChI=1S/3C11H7BrO2.In/c3*12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14;/h3*1-6H,(H,13,14);/q;;;+3/p-3
InChIKeyKWKINQQYFIHSEA-UHFFFAOYSA-K
XLogP5.52
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(8-bromonaphthalene-1-carboxylate);indium(3+)?
The IUPAC name of tris(8-bromonaphthalene-1-carboxylate);indium(3+) (CID 22604448) is tris(8-bromonaphthalene-1-carboxylate);indium(3+).
What is the SMILES notation for tris(8-bromonaphthalene-1-carboxylate);indium(3+)?
The canonical SMILES for tris(8-bromonaphthalene-1-carboxylate);indium(3+) is O=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.O=C([O-])c1cccc2cccc(Br)c12.[In+3].
What is the InChIKey of tris(8-bromonaphthalene-1-carboxylate);indium(3+)?
The InChIKey is KWKINQQYFIHSEA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H7BrO2.In/c3*12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14;/h3*1-6H,(H,13,14);/q;;;+3/p-3.
What are the key properties of tris(8-bromonaphthalene-1-carboxylate);indium(3+)?
tris(8-bromonaphthalene-1-carboxylate);indium(3+) has a molecular weight of 865.03 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-bromonaphthalene-1-carboxylate);indium(3+) is sourced from PubChem (CID 22604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).