3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C39H35N11O3S — CID 165072745

About 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 165072745) has the molecular formula C39H35N11O3S and a molecular weight of 737.85 g/mol. Its IUPAC name is 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 165072745
• Molecular Formula: C39H35N11O3S
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.26
• IUPAC Name: 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cccc(Nc2nc(CCc3ccc(CNc4nc(Nc5ccccc5)nc(Nc5ccccc5)n4)cc3)nc(Nc3ccccc3)n2)c1
• InChI: InChI=1S/C39H35N11O3S/c51-54(52,53)33-18-10-17-32(25-33)44-37-46-34(45-36(49-37)41-29-11-4-1-5-12-29)24-23-27-19-21-28(22-20-27)26-40-35-47-38(42-30-13-6-2-7-14-30)50-39(48-35)43-31-15-8-3-9-16-31/h1-22,25H,23-24,26H2,(H,51,52,53)(H2,41,44,45,46,49)(H3,40,42,43,47,48,50)
• InChIKey: YTJANBQJCACOIZ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 191.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 165072745) is 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2nc(CCc3ccc(CNc4nc(Nc5ccccc5)nc(Nc5ccccc5)n4)cc3)nc(Nc3ccccc3)n2)c1.

What is the InChIKey of 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is YTJANBQJCACOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N11O3S/c51-54(52,53)33-18-10-17-32(25-33)44-37-46-34(45-36(49-37)41-29-11-4-1-5-12-29)24-23-27-19-21-28(22-20-27)26-40-35-47-38(42-30-13-6-2-7-14-30)50-39(48-35)43-31-15-8-3-9-16-31/h1-22,25H,23-24,26H2,(H,51,52,53)(H2,41,44,45,46,49)(H3,40,42,43,47,48,50).

What are the key properties of 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 737.85 g/mol, XLogP of 7.68, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 165072745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).