2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol

C43H40N8O11S4 — CID 157475148

About 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol

2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol (PubChem CID 157475148) has the molecular formula C43H40N8O11S4 and a molecular weight of 973.11 g/mol. Its IUPAC name is 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol
• PubChem CID: 157475148
• Molecular Formula: C43H40N8O11S4
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.17
• IUPAC Name: 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol
• SMILES: CS(=O)(=O)c1cc(/N=N/c2ccc(Cc3nc(Cc4ccc(/N=N/c5cc(S(C)(=O)=O)c6cccc(S(C)(=O)=O)c6c5)c(O)c4)nc(NCCO)n3)cc2O)cc2c(S(C)(=O)=O)cccc12
• InChI: InChI=1S/C43H40N8O11S4/c1-63(55,56)37-9-5-7-29-31(37)21-27(23-39(29)65(3,59)60)48-50-33-13-11-25(17-35(33)53)19-41-45-42(47-43(46-41)44-15-16-52)20-26-12-14-34(36(54)18-26)51-49-28-22-32-30(40(24-28)66(4,61)62)8-6-10-38(32)64(2,57)58/h5-14,17-18,21-24,52-54H,15-16,19-20H2,1-4H3,(H,44,45,46,47)/b50-48+,51-49+
• InChIKey: DYCMEXKKTJOYTK-BSLTZQBWSA-N
• XLogP: 6.62
• TPSA: 297.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol?

The IUPAC name of 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol (CID 157475148) is 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol.

What is the SMILES notation for 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol?

The canonical SMILES for 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol is CS(=O)(=O)c1cc(/N=N/c2ccc(Cc3nc(Cc4ccc(/N=N/c5cc(S(C)(=O)=O)c6cccc(S(C)(=O)=O)c6c5)c(O)c4)nc(NCCO)n3)cc2O)cc2c(S(C)(=O)=O)cccc12.

What is the InChIKey of 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol?

The InChIKey is DYCMEXKKTJOYTK-BSLTZQBWSA-N. The full InChI is InChI=1S/C43H40N8O11S4/c1-63(55,56)37-9-5-7-29-31(37)21-27(23-39(29)65(3,59)60)48-50-33-13-11-25(17-35(33)53)19-41-45-42(47-43(46-41)44-15-16-52)20-26-12-14-34(36(54)18-26)51-49-28-22-32-30(40(24-28)66(4,61)62)8-6-10-38(32)64(2,57)58/h5-14,17-18,21-24,52-54H,15-16,19-20H2,1-4H3,(H,44,45,46,47)/b50-48+,51-49+.

What are the key properties of 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol?

2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol has a molecular weight of 973.11 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-5-[[4-[[4-[[4,8-bis(methylsulfonyl)naphthalen-2-yl]diazenyl]-3-hydroxyphenyl]methyl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]methyl]phenol is sourced from PubChem (CID 157475148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).