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

C84H112N8O10S2 — CID 75192774

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

5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 75192774) has the molecular formula C84H112N8O10S2 and a molecular weight of 1458.00 g/mol. Its IUPAC name is 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 75192774
• Molecular Formula: C84H112N8O10S2
• Molecular Weight: 1458.00 g/mol
• Exact Mass: 1456.79
• IUPAC Name: 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: CC(C)(C)Cc1ccc(Oc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Oc6ccc(CC(C)(C)C)cc6CC(C)(C)C)nc(Oc6ccc(CC(C)(C)C)cc6CC(C)(C)C)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(Oc3ccc(CC(C)(C)C)cc3CC(C)(C)C)n2)c(CC(C)(C)C)c1
• InChI: InChI=1S/C84H112N8O10S2/c1-77(2,3)45-53-25-35-65(59(39-53)49-81(13,14)15)99-73-87-71(88-74(91-73)100-66-36-26-54(46-78(4,5)6)40-60(66)50-82(16,17)18)85-63-33-31-57(69(43-63)103(93,94)95)29-30-58-32-34-64(44-70(58)104(96,97)98)86-72-89-75(101-67-37-27-55(47-79(7,8)9)41-61(67)51-83(19,20)21)92-76(90-72)102-68-38-28-56(48-80(10,11)12)42-62(68)52-84(22,23)24/h25-44H,45-52H2,1-24H3,(H,93,94,95)(H,96,97,98)(H,85,87,88,91)(H,86,89,90,92)
• InChIKey: MLHBZFGCFTZVRQ-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 247.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.00
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 75192774) is 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(C)(C)Cc1ccc(Oc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Oc6ccc(CC(C)(C)C)cc6CC(C)(C)C)nc(Oc6ccc(CC(C)(C)C)cc6CC(C)(C)C)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(Oc3ccc(CC(C)(C)C)cc3CC(C)(C)C)n2)c(CC(C)(C)C)c1.

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

The InChIKey is MLHBZFGCFTZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H112N8O10S2/c1-77(2,3)45-53-25-35-65(59(39-53)49-81(13,14)15)99-73-87-71(88-74(91-73)100-66-36-26-54(46-78(4,5)6)40-60(66)50-82(16,17)18)85-63-33-31-57(69(43-63)103(93,94)95)29-30-58-32-34-64(44-70(58)104(96,97)98)86-72-89-75(101-67-37-27-55(47-79(7,8)9)41-61(67)51-83(19,20)21)92-76(90-72)102-68-38-28-56(48-80(10,11)12)42-62(68)52-84(22,23)24/h25-44H,45-52H2,1-24H3,(H,93,94,95)(H,96,97,98)(H,85,87,88,91)(H,86,89,90,92).

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

5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1458.00 g/mol, XLogP of 22.09, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2,4-bis(2,2-dimethylpropyl)phenoxy]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 75192774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).