5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid

C44H38N12O3S — CID 142902806

About 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid

5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 142902806) has the molecular formula C44H38N12O3S and a molecular weight of 814.94 g/mol. Its IUPAC name is 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid
• PubChem CID: 142902806
• Molecular Formula: C44H38N12O3S
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.29
• IUPAC Name: 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid
• SMILES: O=S(=O)(O)C1=C(C=Cc2ccccc2)C=CC(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)C1
• InChI: InChI=1S/C44H38N12O3S/c57-60(58,59)37-30-44(29-28-32(37)27-26-31-16-6-1-7-17-31,55-42-51-38(45-33-18-8-2-9-19-33)49-39(52-42)46-34-20-10-3-11-21-34)56-43-53-40(47-35-22-12-4-13-23-35)50-41(54-43)48-36-24-14-5-15-25-36/h1-29H,30H2,(H,57,58,59)(H3,45,46,49,51,52,55)(H3,47,48,50,53,54,56)
• InChIKey: ZWANYAGSMPAAOP-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 203.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid?

The IUPAC name of 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid (CID 142902806) is 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid.

What is the SMILES notation for 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid?

The canonical SMILES for 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=C(C=Cc2ccccc2)C=CC(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)C1.

What is the InChIKey of 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid?

The InChIKey is ZWANYAGSMPAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N12O3S/c57-60(58,59)37-30-44(29-28-32(37)27-26-31-16-6-1-7-17-31,55-42-51-38(45-33-18-8-2-9-19-33)49-39(52-42)46-34-20-10-3-11-21-34)56-43-53-40(47-35-22-12-4-13-23-35)50-41(54-43)48-36-24-14-5-15-25-36/h1-29H,30H2,(H,57,58,59)(H3,45,46,49,51,52,55)(H3,47,48,50,53,54,56).

What are the key properties of 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid?

5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 814.94 g/mol, XLogP of 9.07, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 142902806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).