2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate

C26H22N2O7S2 — CID 69027063

IUPAC2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C26H20N2.H2O7S2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-8(2,3)7-9(4,5)6/h3-16H,1-2H3;(H,1,2,3)(H,4,5,6)
InChIKeyXSPYCHRVBLEOKO-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.34
Rot. Bonds4

About 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate (PubChem CID 69027063) has the molecular formula C26H22N2O7S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate.

Molecular Properties

Compound Name2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
PubChem CID69027063
Molecular FormulaC26H22N2O7S2
Molecular Weight538.60 g/mol
Exact Mass538.09
IUPAC Name2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C26H20N2.H2O7S2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-8(2,3)7-9(4,5)6/h3-16H,1-2H3;(H,1,2,3)(H,4,5,6)
InChIKeyXSPYCHRVBLEOKO-UHFFFAOYSA-N
XLogP5.34
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate?
The IUPAC name of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate (CID 69027063) is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate.
What is the SMILES notation for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate?
The canonical SMILES for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate?
The InChIKey is XSPYCHRVBLEOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2.H2O7S2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-8(2,3)7-9(4,5)6/h3-16H,1-2H3;(H,1,2,3)(H,4,5,6).
What are the key properties of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate?
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate has a molecular weight of 538.60 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate is sourced from PubChem (CID 69027063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).