5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid

C46H40N8O3S3 — CID 173287310

IUPAC5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)ccc1C=Cc1ccc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C46H40N8O3S3/c55-60(56,57)42-29-41(50-46-33-54(52-40-19-11-4-12-20-40)31-44(59-46)48-37-15-7-2-8-16-37)28-25-35(42)24-21-34-22-26-38(27-23-34)49-45-32-53(51-39-17-9-3-10-18-39)30-43(58-45)47-36-13-5-1-6-14-36/h1-33,47-52H,(H,55,56,57)
InChIKeySPJDQPLPUWMSGY-UHFFFAOYSA-N
MW849.08 g/mol
LogP11.50
Rot. Bonds15

About 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid

5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 173287310) has the molecular formula C46H40N8O3S3 and a molecular weight of 849.08 g/mol. Its IUPAC name is 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid
PubChem CID173287310
Molecular FormulaC46H40N8O3S3
Molecular Weight849.08 g/mol
Exact Mass848.24
IUPAC Name5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)ccc1C=Cc1ccc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C46H40N8O3S3/c55-60(56,57)42-29-41(50-46-33-54(52-40-19-11-4-12-20-40)31-44(59-46)48-37-15-7-2-8-16-37)28-25-35(42)24-21-34-22-26-38(27-23-34)49-45-32-53(51-39-17-9-3-10-18-39)30-43(58-45)47-36-13-5-1-6-14-36/h1-33,47-52H,(H,55,56,57)
InChIKeySPJDQPLPUWMSGY-UHFFFAOYSA-N
XLogP11.50
TPSA133.03 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 511.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
CID 21305828
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 72730170
CID 173063141
CID 173063141
C.I. Fluorescent Brightener 85
CID 166600387
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
4-[[4-[4-[(E)-2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]methyl]benzoic acid
CID 157135060
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
CID 87917809
CID 87917809

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid (CID 173287310) is 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)ccc1C=Cc1ccc(NC2=CN(Nc3ccccc3)C=C(Nc3ccccc3)S2)cc1.
What is the InChIKey of 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is SPJDQPLPUWMSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N8O3S3/c55-60(56,57)42-29-41(50-46-33-54(52-40-19-11-4-12-20-40)31-44(59-46)48-37-15-7-2-8-16-37)28-25-35(42)24-21-34-22-26-38(27-23-34)49-45-32-53(51-39-17-9-3-10-18-39)30-43(58-45)47-36-13-5-1-6-14-36/h1-33,47-52H,(H,55,56,57).
What are the key properties of 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid?
5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 849.08 g/mol, XLogP of 11.50, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dianilino-1,4-thiazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,4-thiazin-2-yl)amino]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173287310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).