disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate

C24H16N2Na2O7S2 — CID 141248487

IUPACdisodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1nc2c(ccc3c(-c4ccccc4)ccnc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)23-20(16-9-5-2-6-10-16)19-12-11-18-17(15-7-3-1-4-8-15)13-14-25-21(18)22(19)26-24(23)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyKBMWFXVQCVPYKG-UHFFFAOYSA-L
MW554.51 g/mol
LogP-2.89
Rot. Bonds4

About disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate

disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate (PubChem CID 141248487) 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-2,3-disulfonate;hydrate.

Molecular Properties

Compound Namedisodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate
PubChem CID141248487
Molecular FormulaC24H16N2Na2O7S2
Molecular Weight554.51 g/mol
Exact Mass554.02
IUPAC Namedisodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate
SMILESO.O=S(=O)([O-])c1nc2c(ccc3c(-c4ccccc4)ccnc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)23-20(16-9-5-2-6-10-16)19-12-11-18-17(15-7-3-1-4-8-15)13-14-25-21(18)22(19)26-24(23)34(30,31)32;;;/h1-14H,(H,27,28,29)(H,30,31,32);;;1H2/q;2*+1;/p-2
InChIKeyKBMWFXVQCVPYKG-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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Related Compounds

sodium;tris(4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate);hydride;ruthenium(2+)
CID 173117845
4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid
CID 159467781
disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
CID 22056818
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
CID 146248672
disodium;4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate;hydrate
CID 91886414
copper(1+);4,7-diphenyl-1,10-phenanthroline;bis(triphenylphosphane)
CID 158177227
tris(4,7-diphenyl-1,10-phenanthroline);fluorophosphonic acid
CID 173166760
4-chloro-7-phenyl-1,10-phenanthroline
CID 171832712

Frequently Asked Questions

What is the IUPAC name of disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate?
The IUPAC name of disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate (CID 141248487) is disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate.
What is the SMILES notation for disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate?
The canonical SMILES for disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate is O.O=S(=O)([O-])c1nc2c(ccc3c(-c4ccccc4)ccnc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate?
The InChIKey is KBMWFXVQCVPYKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O6S2.2Na.H2O/c27-33(28,29)23-20(16-9-5-2-6-10-16)19-12-11-18-17(15-7-3-1-4-8-15)13-14-25-21(18)22(19)26-24(23)34(30,31)32;;;/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-2,3-disulfonate;hydrate?
disodium;4,7-diphenyl-1,10-phenanthroline-2,3-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-2,3-disulfonate;hydrate is sourced from PubChem (CID 141248487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).