4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid

C48H34O6S2 — CID 168764295

IUPAC4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccc(S(=O)(=O)O)cc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H34O6S2/c49-55(50,51)41-25-20-33(21-26-41)40-24-29-43(34-10-4-1-5-11-34)46(32-40)37-16-18-39(19-17-37)48-45(36-22-27-42(28-23-36)56(52,53)54)31-30-44(35-12-6-2-7-13-35)47(48)38-14-8-3-9-15-38/h1-32H,(H,49,50,51)(H,52,53,54)
InChIKeyFGQUMDTVDOAZDY-UHFFFAOYSA-N
MW770.93 g/mol
LogP11.85
Rot. Bonds9

About 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid

4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid (PubChem CID 168764295) has the molecular formula C48H34O6S2 and a molecular weight of 770.93 g/mol. Its IUPAC name is 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
PubChem CID168764295
Molecular FormulaC48H34O6S2
Molecular Weight770.93 g/mol
Exact Mass770.18
IUPAC Name4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccc(S(=O)(=O)O)cc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H34O6S2/c49-55(50,51)41-25-20-33(21-26-41)40-24-29-43(34-10-4-1-5-11-34)46(32-40)37-16-18-39(19-17-37)48-45(36-22-27-42(28-23-36)56(52,53)54)31-30-44(35-12-6-2-7-13-35)47(48)38-14-8-3-9-15-38/h1-32H,(H,49,50,51)(H,52,53,54)
InChIKeyFGQUMDTVDOAZDY-UHFFFAOYSA-N
XLogP11.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
1,2,4-triphenylbenzene
CID 518325
4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
CID 173224580
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
azulene;4-methylbenzenesulfonic acid
CID 172756596
4-phenylbenzenesulfonic acid;pyridine
CID 87942426
4-(2-chlorophenyl)benzenesulfonic acid
CID 82134205
2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
CID 173224409
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid?
The IUPAC name of 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid (CID 168764295) is 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccc(S(=O)(=O)O)cc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid?
The InChIKey is FGQUMDTVDOAZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O6S2/c49-55(50,51)41-25-20-33(21-26-41)40-24-29-43(34-10-4-1-5-11-34)46(32-40)37-16-18-39(19-17-37)48-45(36-22-27-42(28-23-36)56(52,53)54)31-30-44(35-12-6-2-7-13-35)47(48)38-14-8-3-9-15-38/h1-32H,(H,49,50,51)(H,52,53,54).
What are the key properties of 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid?
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid has a molecular weight of 770.93 g/mol, XLogP of 11.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid is sourced from PubChem (CID 168764295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).