disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate

C24H16N2Na2O7S2 — CID 91886414

IUPACdisodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cnc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])cnc32)c1-c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)19-13-25-23-17(21(19)15-7-3-1-4-8-15)11-12-18-22(16-9-5-2-6-10-16)20(34(30,31)32)14-26-24(18)23;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyXYCFSBXROICZOX-UHFFFAOYSA-L
MW554.51 g/mol
LogP-2.89
Rot. Bonds4

About disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate

disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate (PubChem CID 91886414) has the molecular formula C24H16N2Na2O7S2 and a molecular weight of 554.51 g/mol. Its IUPAC name is disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate.

Molecular Properties

Compound Namedisodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate
PubChem CID91886414
Molecular FormulaC24H16N2Na2O7S2
Molecular Weight554.51 g/mol
Exact Mass554.02
IUPAC Namedisodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1cnc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])cnc32)c1-c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)19-13-25-23-17(21(19)15-7-3-1-4-8-15)11-12-18-22(16-9-5-2-6-10-16)20(34(30,31)32)14-26-24(18)23;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyXYCFSBXROICZOX-UHFFFAOYSA-L
XLogP-2.89
TPSA171.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate?
The IUPAC name of disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate (CID 91886414) is disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate.
What is the SMILES notation for disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate?
The canonical SMILES for disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate is O.O=S(=O)([O-])c1cnc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])cnc32)c1-c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate?
The InChIKey is XYCFSBXROICZOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)19-13-25-23-17(21(19)15-7-3-1-4-8-15)11-12-18-22(16-9-5-2-6-10-16)20(34(30,31)32)14-26-24(18)23;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate?
disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate has a molecular weight of 554.51 g/mol, XLogP of -2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate is sourced from PubChem (CID 91886414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).