aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)

C54H51AlO6S3 — CID 158006785

IUPACaluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
SMILESO=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Al+3]
InChIInChI=1S/3C18H18O2S.Al/c3*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;/h3*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;+3/p-3
InChIKeyFEJRYABQNIHPJV-UHFFFAOYSA-K
MW919.18 g/mol
LogP8.91
Rot. Bonds9

About aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)

aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) (PubChem CID 158006785) has the molecular formula C54H51AlO6S3 and a molecular weight of 919.18 g/mol. Its IUPAC name is aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate).

Molecular Properties

Compound Namealuminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
PubChem CID158006785
Molecular FormulaC54H51AlO6S3
Molecular Weight919.18 g/mol
Exact Mass918.27
IUPAC Namealuminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
SMILESO=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Al+3]
InChIInChI=1S/3C18H18O2S.Al/c3*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;/h3*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;+3/p-3
InChIKeyFEJRYABQNIHPJV-UHFFFAOYSA-K
XLogP8.91
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The IUPAC name of aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) (CID 158006785) is aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate).
What is the SMILES notation for aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The canonical SMILES for aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) is O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Al+3].
What is the InChIKey of aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The InChIKey is FEJRYABQNIHPJV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H18O2S.Al/c3*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;/h3*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;+3/p-3.
What are the key properties of aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) has a molecular weight of 919.18 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) is sourced from PubChem (CID 158006785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).