4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol

C49H43ClN12O7S — CID 137006925

About 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol

4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol (PubChem CID 137006925) has the molecular formula C49H43ClN12O7S and a molecular weight of 979.48 g/mol. Its IUPAC name is 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol.

Molecular Properties

• Compound Name: 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol
• PubChem CID: 137006925
• Molecular Formula: C49H43ClN12O7S
• Molecular Weight: 979.48 g/mol
• Exact Mass: 978.28
• IUPAC Name: 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol
• SMILES: Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(C)cc2c(C)cc(/N=N/c3ccc4c(O)c(/N=N/c5cc(C)c(/N=N/c6c(C)nn(-c7ccc(S(C)(=O)=O)cc7)c6O)c(Cl)c5)c(C)cc4c3C)c(N)c2c1O
• InChI: InChI=1S/C49H43ClN12O7S/c1-23-21-40(42(51)41-35(23)19-26(4)45(48(41)64)58-53-38-15-11-32(62(66)67)18-24(38)2)55-54-39-16-14-34-36(28(39)6)20-27(5)44(47(34)63)57-52-30-17-25(3)43(37(50)22-30)56-59-46-29(7)60-61(49(46)65)31-9-12-33(13-10-31)70(8,68)69/h9-22,63-65H,51H2,1-8H3/b55-54+,57-52+,58-53+,59-56+
• InChIKey: BKYPFPWDOSQPPS-SSKXEZKNSA-N
• XLogP: 14.66
• TPSA: 280.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.48
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol?

The IUPAC name of 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol (CID 137006925) is 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol.

What is the SMILES notation for 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol?

The canonical SMILES for 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol is Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(C)cc2c(C)cc(/N=N/c3ccc4c(O)c(/N=N/c5cc(C)c(/N=N/c6c(C)nn(-c7ccc(S(C)(=O)=O)cc7)c6O)c(Cl)c5)c(C)cc4c3C)c(N)c2c1O.

What is the InChIKey of 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol?

The InChIKey is BKYPFPWDOSQPPS-SSKXEZKNSA-N. The full InChI is InChI=1S/C49H43ClN12O7S/c1-23-21-40(42(51)41-35(23)19-26(4)45(48(41)64)58-53-38-15-11-32(62(66)67)18-24(38)2)55-54-39-16-14-34-36(28(39)6)20-27(5)44(47(34)63)57-52-30-17-25(3)43(37(50)22-30)56-59-46-29(7)60-61(49(46)65)31-9-12-33(13-10-31)70(8,68)69/h9-22,63-65H,51H2,1-8H3/b55-54+,57-52+,58-53+,59-56+.

What are the key properties of 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol?

4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol has a molecular weight of 979.48 g/mol, XLogP of 14.66, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[6-[[1-amino-8-hydroxy-4,6-dimethyl-7-[(2-methyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-dimethylnaphthalen-2-yl]diazenyl]-2-chloro-6-methylphenyl]diazenyl]-3-methyl-1-(4-methylsulfonylphenyl)pyrazol-5-ol is sourced from PubChem (CID 137006925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).