hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)

C42H30GdO30Sc — CID 173410095

IUPAChexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Gd+3].[Sc+3]
InChIInChI=1S/6C7H6O5.Gd.Sc/c6*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h6*1-2,8-10H,(H,11,12);;/q;;;;;;2*+3/p-6
InChIKeyRJAPRXKOWIOREE-UHFFFAOYSA-H
MW1216.88 g/mol
LogP-0.78
Rot. Bonds6

About hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)

hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+) (PubChem CID 173410095) has the molecular formula C42H30GdO30Sc and a molecular weight of 1216.88 g/mol. Its IUPAC name is hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+).

Molecular Properties

Compound Namehexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
PubChem CID173410095
Molecular FormulaC42H30GdO30Sc
Molecular Weight1216.88 g/mol
Exact Mass1216.96
IUPAC Namehexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Gd+3].[Sc+3]
InChIInChI=1S/6C7H6O5.Gd.Sc/c6*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h6*1-2,8-10H,(H,11,12);;/q;;;;;;2*+3/p-6
InChIKeyRJAPRXKOWIOREE-UHFFFAOYSA-H
XLogP-0.78
TPSA604.92 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.88
LogP ≤ 5-0.78
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)?
The IUPAC name of hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+) (CID 173410095) is hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+).
What is the SMILES notation for hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)?
The canonical SMILES for hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+) is O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Gd+3].[Sc+3].
What is the InChIKey of hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)?
The InChIKey is RJAPRXKOWIOREE-UHFFFAOYSA-H. The full InChI is InChI=1S/6C7H6O5.Gd.Sc/c6*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h6*1-2,8-10H,(H,11,12);;/q;;;;;;2*+3/p-6.
What are the key properties of hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)?
hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+) has a molecular weight of 1216.88 g/mol, XLogP of -0.78, 6 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+) is sourced from PubChem (CID 173410095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).