2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C47H38N14O12S4 — CID 136849183

About 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 136849183) has the molecular formula C47H38N14O12S4 and a molecular weight of 1119.17 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 136849183
• Molecular Formula: C47H38N14O12S4
• Molecular Weight: 1119.17 g/mol
• Exact Mass: 1118.17
• IUPAC Name: 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(Nc2nc(=Nc3ccccc3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)[nH]2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C47H38N14O12S4/c1-28-24-33(12-20-39(28)58-60-41-22-14-35(26-43(41)76(68,69)70)56-54-31-8-16-37(17-9-31)74(62,63)64)49-46-51-45(48-30-6-4-3-5-7-30)52-47(53-46)50-34-13-21-40(29(2)25-34)59-61-42-23-15-36(27-44(42)77(71,72)73)57-55-32-10-18-38(19-11-32)75(65,66)67/h3-27H,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H3,48,49,50,51,52,53)/b56-54+,57-55+,60-58+,61-59+
• InChIKey: SAWTUHFTRARKFF-GQUTVOHWSA-N
• XLogP: 11.79
• TPSA: 394.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.17
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 136849183) is 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1cc(Nc2nc(=Nc3ccccc3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)[nH]2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is SAWTUHFTRARKFF-GQUTVOHWSA-N. The full InChI is InChI=1S/C47H38N14O12S4/c1-28-24-33(12-20-39(28)58-60-41-22-14-35(26-43(41)76(68,69)70)56-54-31-8-16-37(17-9-31)74(62,63)64)49-46-51-45(48-30-6-4-3-5-7-30)52-47(53-46)50-34-13-21-40(29(2)25-34)59-61-42-23-15-36(27-44(42)77(71,72)73)57-55-32-10-18-38(19-11-32)75(65,66)67/h3-27H,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H3,48,49,50,51,52,53)/b56-54+,57-55+,60-58+,61-59+.

What are the key properties of 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 1119.17 g/mol, XLogP of 11.79, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136849183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).