disodium;9,10-diphenylanthracene-2,6-disulfonate

C26H16Na2O6S2 — CID 20513746

IUPACdisodium;9,10-diphenylanthracene-2,6-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(-c3ccccc3)c3cc(S(=O)(=O)[O-])ccc3c(-c3ccccc3)c2c1.[Na+].[Na+]
InChIInChI=1S/C26H18O6S2.2Na/c27-33(28,29)19-12-14-22-23(15-19)25(17-7-3-1-4-8-17)21-13-11-20(34(30,31)32)16-24(21)26(22)18-9-5-2-6-10-18;;/h1-16H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyNVJKYQPGYSGEIR-UHFFFAOYSA-L
MW534.52 g/mol
LogP-0.86
Rot. Bonds4

About disodium;9,10-diphenylanthracene-2,6-disulfonate

disodium;9,10-diphenylanthracene-2,6-disulfonate (PubChem CID 20513746) has the molecular formula C26H16Na2O6S2 and a molecular weight of 534.52 g/mol. Its IUPAC name is disodium;9,10-diphenylanthracene-2,6-disulfonate.

Molecular Properties

Compound Namedisodium;9,10-diphenylanthracene-2,6-disulfonate
PubChem CID20513746
Molecular FormulaC26H16Na2O6S2
Molecular Weight534.52 g/mol
Exact Mass534.02
IUPAC Namedisodium;9,10-diphenylanthracene-2,6-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(-c3ccccc3)c3cc(S(=O)(=O)[O-])ccc3c(-c3ccccc3)c2c1.[Na+].[Na+]
InChIInChI=1S/C26H18O6S2.2Na/c27-33(28,29)19-12-14-22-23(15-19)25(17-7-3-1-4-8-17)21-13-11-20(34(30,31)32)16-24(21)26(22)18-9-5-2-6-10-18;;/h1-16H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyNVJKYQPGYSGEIR-UHFFFAOYSA-L
XLogP-0.86
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;9,10-diphenylanthracene-2,6-disulfonate?
The IUPAC name of disodium;9,10-diphenylanthracene-2,6-disulfonate (CID 20513746) is disodium;9,10-diphenylanthracene-2,6-disulfonate.
What is the SMILES notation for disodium;9,10-diphenylanthracene-2,6-disulfonate?
The canonical SMILES for disodium;9,10-diphenylanthracene-2,6-disulfonate is O=S(=O)([O-])c1ccc2c(-c3ccccc3)c3cc(S(=O)(=O)[O-])ccc3c(-c3ccccc3)c2c1.[Na+].[Na+].
What is the InChIKey of disodium;9,10-diphenylanthracene-2,6-disulfonate?
The InChIKey is NVJKYQPGYSGEIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H18O6S2.2Na/c27-33(28,29)19-12-14-22-23(15-19)25(17-7-3-1-4-8-17)21-13-11-20(34(30,31)32)16-24(21)26(22)18-9-5-2-6-10-18;;/h1-16H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2.
What are the key properties of disodium;9,10-diphenylanthracene-2,6-disulfonate?
disodium;9,10-diphenylanthracene-2,6-disulfonate has a molecular weight of 534.52 g/mol, XLogP of -0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9,10-diphenylanthracene-2,6-disulfonate is sourced from PubChem (CID 20513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).