tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))

C30H18Nd2O18S6 — CID 141227115

IUPACtris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
SMILESO=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C10H8O6S2.2Nd/c3*11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;;/h3*1-6H,(H,11,12,13)(H,14,15,16);;/q;;;2*+3/p-6
InChIKeyQGJBGRODKVQRRE-UHFFFAOYSA-H
MW1147.34 g/mol
LogP1.94
Rot. Bonds6

About tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))

tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)) (PubChem CID 141227115) has the molecular formula C30H18Nd2O18S6 and a molecular weight of 1147.34 g/mol. Its IUPAC name is tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)).

Molecular Properties

Compound Nametris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
PubChem CID141227115
Molecular FormulaC30H18Nd2O18S6
Molecular Weight1147.34 g/mol
Exact Mass1141.70
IUPAC Nametris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
SMILESO=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C10H8O6S2.2Nd/c3*11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;;/h3*1-6H,(H,11,12,13)(H,14,15,16);;/q;;;2*+3/p-6
InChIKeyQGJBGRODKVQRRE-UHFFFAOYSA-H
XLogP1.94
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium anthracene-1,2-disulfonate
CID 166518917
2-bromonaphthalene-1-sulfonate
CID 4608658
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
potassium 2-aminonaphthalene-1-sulfonate
CID 23709766
sodium 2-ethenylnaphthalene-1-sulfonate
CID 86612695
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
1-cyclohexylnaphthalene-2-sulfonate
CID 18989047
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
CID 140773298

Frequently Asked Questions

What is the IUPAC name of tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))?
The IUPAC name of tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)) (CID 141227115) is tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)).
What is the SMILES notation for tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))?
The canonical SMILES for tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)) is O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].O=S(=O)([O-])c1ccc2ccccc2c1S(=O)(=O)[O-].[Nd+3].[Nd+3].
What is the InChIKey of tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))?
The InChIKey is QGJBGRODKVQRRE-UHFFFAOYSA-H. The full InChI is InChI=1S/3C10H8O6S2.2Nd/c3*11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;;/h3*1-6H,(H,11,12,13)(H,14,15,16);;/q;;;2*+3/p-6.
What are the key properties of tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))?
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)) has a molecular weight of 1147.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(naphthalene-1,2-disulfonate);bis(neodymium(3+)) is sourced from PubChem (CID 141227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).