4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

C24H16N2O3S — CID 3036973

IUPAC4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2n1
InChIInChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)
InChIKeyMTTXOJBNIMHBIN-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.36
Rot. Bonds3

About 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid (PubChem CID 3036973) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid.

Molecular Properties

Compound Name4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid
PubChem CID3036973
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2n1
InChIInChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)
InChIKeyMTTXOJBNIMHBIN-UHFFFAOYSA-N
XLogP5.36
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid?
The IUPAC name of 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid (CID 3036973) is 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid.
What is the SMILES notation for 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid?
The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid is O=S(=O)(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2n1.
What is the InChIKey of 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid?
The InChIKey is MTTXOJBNIMHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29).
What are the key properties of 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid?
4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid has a molecular weight of 412.47 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid is sourced from PubChem (CID 3036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).