5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C44H36N12O18S6 — CID 118923030

About 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 118923030) has the molecular formula C44H36N12O18S6 and a molecular weight of 1213.24 g/mol. Its IUPAC name is 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 118923030
• Molecular Formula: C44H36N12O18S6
• Molecular Weight: 1213.24 g/mol
• Exact Mass: 1212.06
• IUPAC Name: 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C44H36N12O18S6/c57-75(58,59)33-15-7-27(8-16-33)45-39-51-40(46-28-9-17-34(18-10-28)76(60,61)62)54-43(53-39)49-31-5-3-25(37(23-31)79(69,70)71)1-2-26-4-6-32(24-38(26)80(72,73)74)50-44-55-41(47-29-11-19-35(20-12-29)77(63,64)65)52-42(56-44)48-30-13-21-36(22-14-30)78(66,67)68/h1-24H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)
• InChIKey: MWOALTVBERELLB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 475.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.24
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 118923030) is 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(Nc6ccc(S(=O)(=O)O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is MWOALTVBERELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N12O18S6/c57-75(58,59)33-15-7-27(8-16-33)45-39-51-40(46-28-9-17-34(18-10-28)76(60,61)62)54-43(53-39)49-31-5-3-25(37(23-31)79(69,70)71)1-2-26-4-6-32(24-38(26)80(72,73)74)50-44-55-41(47-29-11-19-35(20-12-29)77(63,64)65)52-42(56-44)48-30-13-21-36(22-14-30)78(66,67)68/h1-24H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56).

What are the key properties of 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1213.24 g/mol, XLogP of 6.17, 20 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 118923030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).