Dialuminumtris[methylenebisnaphthalenesulfonate]

C63H45Al2O18S6 — CID 118856365

IUPAC—
SMILESO=S(=O)(OC(OS(=O)(=O)c1cccc2ccccc12)[Al](C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Al]
InChIInChI=1S/3C21H15O6S2.2Al/c3*22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;/h3*1-15H;;
InChIKeyNYJQDLBFGJJFMW-UHFFFAOYSA-N
MW1336.40 g/mol
LogP11.05
Rot. Bonds21

About Dialuminumtris[methylenebisnaphthalenesulfonate]

Dialuminumtris[methylenebisnaphthalenesulfonate] (PubChem CID 118856365) has the molecular formula C63H45Al2O18S6 and a molecular weight of 1336.40 g/mol.

Molecular Properties

Compound NameDialuminumtris[methylenebisnaphthalenesulfonate]
PubChem CID118856365
Molecular FormulaC63H45Al2O18S6
Molecular Weight1336.40 g/mol
Exact Mass1335.06
IUPAC Name—
SMILESO=S(=O)(OC(OS(=O)(=O)c1cccc2ccccc12)[Al](C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Al]
InChIInChI=1S/3C21H15O6S2.2Al/c3*22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;/h3*1-15H;;
InChIKeyNYJQDLBFGJJFMW-UHFFFAOYSA-N
XLogP11.05
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.40
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Dialuminumtris[methylenebisnaphthalenesulfonate]?
The IUPAC name of Dialuminumtris[methylenebisnaphthalenesulfonate] (CID 118856365) is not available.
What is the SMILES notation for Dialuminumtris[methylenebisnaphthalenesulfonate]?
The canonical SMILES for Dialuminumtris[methylenebisnaphthalenesulfonate] is O=S(=O)(OC(OS(=O)(=O)c1cccc2ccccc12)[Al](C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)C(OS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12)c1cccc2ccccc12.[Al].
What is the InChIKey of Dialuminumtris[methylenebisnaphthalenesulfonate]?
The InChIKey is NYJQDLBFGJJFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15O6S2.2Al/c3*22-28(23,20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-29(24,25)21-14-6-10-17-8-2-4-12-19(17)21;;/h3*1-15H;;.
What are the key properties of Dialuminumtris[methylenebisnaphthalenesulfonate]?
Dialuminumtris[methylenebisnaphthalenesulfonate] has a molecular weight of 1336.40 g/mol, XLogP of 11.05, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Dialuminumtris[methylenebisnaphthalenesulfonate] is sourced from PubChem (CID 118856365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).