2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid

C40H26N2O6S2 — CID 23498209

IUPAC2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(Nc2ccccc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)O)ccc(Nc3ccccc3)c1C2=O
InChIInChI=1S/C40H26N2O6S2/c43-37-33-27(41-23-11-3-1-4-12-23)19-21-31(49-29-17-9-7-15-25(29)39(45)46)35(33)38(44)36-32(50-30-18-10-8-16-26(30)40(47)48)22-20-28(34(36)37)42-24-13-5-2-6-14-24/h1-22,41-42H,(H,45,46)(H,47,48)
InChIKeyMZPSTIKGNJKELU-UHFFFAOYSA-N
MW694.79 g/mol
LogP9.65
Rot. Bonds10

About 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid

2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid (PubChem CID 23498209) has the molecular formula C40H26N2O6S2 and a molecular weight of 694.79 g/mol. Its IUPAC name is 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid
PubChem CID23498209
Molecular FormulaC40H26N2O6S2
Molecular Weight694.79 g/mol
Exact Mass694.12
IUPAC Name2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(Nc2ccccc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)O)ccc(Nc3ccccc3)c1C2=O
InChIInChI=1S/C40H26N2O6S2/c43-37-33-27(41-23-11-3-1-4-12-23)19-21-31(49-29-17-9-7-15-25(29)39(45)46)35(33)38(44)36-32(50-30-18-10-8-16-26(30)40(47)48)22-20-28(34(36)37)42-24-13-5-2-6-14-24/h1-22,41-42H,(H,45,46)(H,47,48)
InChIKeyMZPSTIKGNJKELU-UHFFFAOYSA-N
XLogP9.65
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
bis(2-anilinophenyl)methanone
CID 141301141
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
sodium;2-anilinobenzoic acid;formate
CID 174516679
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid (CID 23498209) is 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccc(Nc2ccccc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)O)ccc(Nc3ccccc3)c1C2=O.
What is the InChIKey of 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid?
The InChIKey is MZPSTIKGNJKELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O6S2/c43-37-33-27(41-23-11-3-1-4-12-23)19-21-31(49-29-17-9-7-15-25(29)39(45)46)35(33)38(44)36-32(50-30-18-10-8-16-26(30)40(47)48)22-20-28(34(36)37)42-24-13-5-2-6-14-24/h1-22,41-42H,(H,45,46)(H,47,48).
What are the key properties of 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid?
2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid has a molecular weight of 694.79 g/mol, XLogP of 9.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid is sourced from PubChem (CID 23498209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).