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

C35H26Cl2N8O5S — CID 157135060

About 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

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 (PubChem CID 157135060) has the molecular formula C35H26Cl2N8O5S and a molecular weight of 741.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157135060
• Molecular Formula: C35H26Cl2N8O5S
• Molecular Weight: 741.62 g/mol
• Exact Mass: 740.11
• IUPAC Name: 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
• SMILES: O=C(O)c1ccc(Cc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Cc5nc(Cl)nc(Nc6ccccc6)n5)cc4)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C35H26Cl2N8O5S/c36-32-40-29(42-34(44-32)38-26-4-2-1-3-5-26)18-22-8-6-21(7-9-22)10-13-24-16-17-27(20-28(24)51(48,49)50)39-35-43-30(41-33(37)45-35)19-23-11-14-25(15-12-23)31(46)47/h1-17,20H,18-19H2,(H,46,47)(H,48,49,50)(H,38,40,42,44)(H,39,41,43,45)/b13-10+
• InChIKey: YMYMXNBIOPNURR-JLHYYAGUSA-N
• XLogP: 7.15
• TPSA: 193.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)c1ccc(Cc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Cc5nc(Cl)nc(Nc6ccccc6)n5)cc4)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 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?

The InChIKey is YMYMXNBIOPNURR-JLHYYAGUSA-N. The full InChI is InChI=1S/C35H26Cl2N8O5S/c36-32-40-29(42-34(44-32)38-26-4-2-1-3-5-26)18-22-8-6-21(7-9-22)10-13-24-16-17-27(20-28(24)51(48,49)50)39-35-43-30(41-33(37)45-35)19-23-11-14-25(15-12-23)31(46)47/h1-17,20H,18-19H2,(H,46,47)(H,48,49,50)(H,38,40,42,44)(H,39,41,43,45)/b13-10+.

What are the key properties of 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?

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 has a molecular weight of 741.62 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157135060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).