4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid

C24H16N2O12S4 — CID 159467781

IUPAC4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)c(S(=O)(=O)O)c(S(=O)(=O)O)nc23)cc1
InChIInChI=1S/C24H16N2O12S4/c27-39(28,29)15-5-1-13(2-6-15)17-11-12-25-21-18(17)9-10-19-20(14-3-7-16(8-4-14)40(30,31)32)23(41(33,34)35)24(26-22(19)21)42(36,37)38/h1-12H,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyLVKHPSNOKMRKCP-UHFFFAOYSA-N
MW652.66 g/mol
LogP3.10
Rot. Bonds6

About 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid

4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid (PubChem CID 159467781) has the molecular formula C24H16N2O12S4 and a molecular weight of 652.66 g/mol. Its IUPAC name is 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid.

Molecular Properties

Compound Name4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid
PubChem CID159467781
Molecular FormulaC24H16N2O12S4
Molecular Weight652.66 g/mol
Exact Mass651.96
IUPAC Name4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)c(S(=O)(=O)O)c(S(=O)(=O)O)nc23)cc1
InChIInChI=1S/C24H16N2O12S4/c27-39(28,29)15-5-1-13(2-6-15)17-11-12-25-21-18(17)9-10-19-20(14-3-7-16(8-4-14)40(30,31)32)23(41(33,34)35)24(26-22(19)21)42(36,37)38/h1-12H,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyLVKHPSNOKMRKCP-UHFFFAOYSA-N
XLogP3.10
TPSA243.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.66
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

disodium;4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate;hydrate
CID 141248487
sodium;tris(4,7-diphenyl-1,10-phenanthroline-2,3-disulfonate);hydride;ruthenium(2+)
CID 173117845
disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
CID 22056818
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
3-[3-(4,7-diphenyl-1,10-phenanthrolin-3-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline
CID 146248672
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline
CID 59741877
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4-[2,9-dimethyl-7-(4-sulfinooxyphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid
CID 58667396
tris(4,7-diphenyl-1,10-phenanthroline);fluorophosphonic acid
CID 173166760

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid?
The IUPAC name of 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid (CID 159467781) is 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid.
What is the SMILES notation for 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid?
The canonical SMILES for 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid is O=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)c(S(=O)(=O)O)c(S(=O)(=O)O)nc23)cc1.
What is the InChIKey of 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid?
The InChIKey is LVKHPSNOKMRKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O12S4/c27-39(28,29)15-5-1-13(2-6-15)17-11-12-25-21-18(17)9-10-19-20(14-3-7-16(8-4-14)40(30,31)32)23(41(33,34)35)24(26-22(19)21)42(36,37)38/h1-12H,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38).
What are the key properties of 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid?
4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid has a molecular weight of 652.66 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-sulfophenyl)-1,10-phenanthroline-2,3-disulfonic acid is sourced from PubChem (CID 159467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).