2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid

C47H30N2O8S — CID 118085164

IUPAC2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C)c6oc7ccccc7c(=O)c56)cc4oc-3c2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C47H30N2O8S/c1-25-15-21-34(42-44(50)31-9-3-6-12-36(31)56-46(25)42)48-27-17-19-29-38(23-27)55-39-24-28(18-20-30(39)41(29)33-11-5-8-14-40(33)58(52,53)54)49-35-22-16-26(2)47-43(35)45(51)32-10-4-7-13-37(32)57-47/h3-24,48H,1-2H3,(H,52,53,54)/b49-28+
InChIKeyWKXRDZPUJONSBO-GBIUOOPFSA-N
MW782.83 g/mol
LogP10.56
Rot. Bonds5

About 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid

2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid (PubChem CID 118085164) has the molecular formula C47H30N2O8S and a molecular weight of 782.83 g/mol. Its IUPAC name is 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
PubChem CID118085164
Molecular FormulaC47H30N2O8S
Molecular Weight782.83 g/mol
Exact Mass782.17
IUPAC Name2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C)c6oc7ccccc7c(=O)c56)cc4oc-3c2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C47H30N2O8S/c1-25-15-21-34(42-44(50)31-9-3-6-12-36(31)56-46(25)42)48-27-17-19-29-38(23-27)55-39-24-28(18-20-30(39)41(29)33-11-5-8-14-40(33)58(52,53)54)49-35-22-16-26(2)47-43(35)45(51)32-10-4-7-13-37(32)57-47/h3-24,48H,1-2H3,(H,52,53,54)/b49-28+
InChIKeyWKXRDZPUJONSBO-GBIUOOPFSA-N
XLogP10.56
TPSA152.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid (CID 118085164) is 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid is Cc1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C)c6oc7ccccc7c(=O)c56)cc4oc-3c2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid?
The InChIKey is WKXRDZPUJONSBO-GBIUOOPFSA-N. The full InChI is InChI=1S/C47H30N2O8S/c1-25-15-21-34(42-44(50)31-9-3-6-12-36(31)56-46(25)42)48-27-17-19-29-38(23-27)55-39-24-28(18-20-30(39)41(29)33-11-5-8-14-40(33)58(52,53)54)49-35-22-16-26(2)47-43(35)45(51)32-10-4-7-13-37(32)57-47/h3-24,48H,1-2H3,(H,52,53,54)/b49-28+.
What are the key properties of 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid?
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid has a molecular weight of 782.83 g/mol, XLogP of 10.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 118085164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).