4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid

C54H42N2O6S2+2 — CID 3698598

IUPAC4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccc(C)cc5)c(-c5ccc(S(=O)(=O)O)cc5)c4)cc3)cc2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C54H40N2O6S2/c1-37-13-25-47(26-14-37)55-51(41-9-5-3-6-10-41)33-45(35-53(55)43-21-29-49(30-22-43)63(57,58)59)39-17-19-40(20-18-39)46-34-52(42-11-7-4-8-12-42)56(48-27-15-38(2)16-28-48)54(36-46)44-23-31-50(32-24-44)64(60,61)62/h3-36H,1-2H3/p+2
InChIKeyMUVASTXHBJCNBZ-UHFFFAOYSA-P
MW879.07 g/mol
LogP11.35
Rot. Bonds10

About 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid

4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid (PubChem CID 3698598) has the molecular formula C54H42N2O6S2+2 and a molecular weight of 879.07 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
PubChem CID3698598
Molecular FormulaC54H42N2O6S2+2
Molecular Weight879.07 g/mol
Exact Mass878.25
IUPAC Name4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccc(C)cc5)c(-c5ccc(S(=O)(=O)O)cc5)c4)cc3)cc2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C54H40N2O6S2/c1-37-13-25-47(26-14-37)55-51(41-9-5-3-6-10-41)33-45(35-53(55)43-21-29-49(30-22-43)63(57,58)59)39-17-19-40(20-18-39)46-34-52(42-11-7-4-8-12-42)56(48-27-15-38(2)16-28-48)54(36-46)44-23-31-50(32-24-44)64(60,61)62/h3-36H,1-2H3/p+2
InChIKeyMUVASTXHBJCNBZ-UHFFFAOYSA-P
XLogP11.35
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
azulene;4-methylbenzenesulfonic acid
CID 172756596
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-methylbenzenesulfonic acid
CID 157221593
N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
CID 154722258
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid (CID 3698598) is 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid is Cc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccc(C)cc5)c(-c5ccc(S(=O)(=O)O)cc5)c4)cc3)cc2-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid?
The InChIKey is MUVASTXHBJCNBZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H40N2O6S2/c1-37-13-25-47(26-14-37)55-51(41-9-5-3-6-10-41)33-45(35-53(55)43-21-29-49(30-22-43)63(57,58)59)39-17-19-40(20-18-39)46-34-52(42-11-7-4-8-12-42)56(48-27-15-38(2)16-28-48)54(36-46)44-23-31-50(32-24-44)64(60,61)62/h3-36H,1-2H3/p+2.
What are the key properties of 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid?
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid has a molecular weight of 879.07 g/mol, XLogP of 11.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid is sourced from PubChem (CID 3698598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).