3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate

C26H18N2O6S2-2 — CID 101425604

IUPAC3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
SMILESCc1cc(-c2ccc(S(=O)(=O)[O-])cc2)c2ccc3c(-c4cccc(S(=O)(=O)[O-])c4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2O6S2/c1-15-12-23(17-6-8-19(9-7-17)35(29,30)31)21-10-11-22-24(13-16(2)28-26(22)25(21)27-15)18-4-3-5-20(14-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyBGVNHXITJIMODX-UHFFFAOYSA-L
MW518.57 g/mol
LogP4.54
Rot. Bonds4

About 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate

3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate (PubChem CID 101425604) has the molecular formula C26H18N2O6S2-2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate.

Molecular Properties

Compound Name3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
PubChem CID101425604
Molecular FormulaC26H18N2O6S2-2
Molecular Weight518.57 g/mol
Exact Mass518.06
IUPAC Name3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
SMILESCc1cc(-c2ccc(S(=O)(=O)[O-])cc2)c2ccc3c(-c4cccc(S(=O)(=O)[O-])c4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2O6S2/c1-15-12-23(17-6-8-19(9-7-17)35(29,30)31)21-10-11-22-24(13-16(2)28-26(22)25(21)27-15)18-4-3-5-20(14-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyBGVNHXITJIMODX-UHFFFAOYSA-L
XLogP4.54
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.54
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 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate?
The IUPAC name of 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate (CID 101425604) is 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate.
What is the SMILES notation for 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate?
The canonical SMILES for 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate is Cc1cc(-c2ccc(S(=O)(=O)[O-])cc2)c2ccc3c(-c4cccc(S(=O)(=O)[O-])c4)cc(C)nc3c2n1.
What is the InChIKey of 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate?
The InChIKey is BGVNHXITJIMODX-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2O6S2/c1-15-12-23(17-6-8-19(9-7-17)35(29,30)31)21-10-11-22-24(13-16(2)28-26(22)25(21)27-15)18-4-3-5-20(14-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)/p-2.
What are the key properties of 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate?
3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate has a molecular weight of 518.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate is sourced from PubChem (CID 101425604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).