5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate

C60H42N6O11S3 — CID 59950404

About 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate

5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate (PubChem CID 59950404) has the molecular formula C60H42N6O11S3 and a molecular weight of 1119.23 g/mol. Its IUPAC name is 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate.

Molecular Properties

• Compound Name: 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate
• PubChem CID: 59950404
• Molecular Formula: C60H42N6O11S3
• Molecular Weight: 1119.23 g/mol
• Exact Mass: 1118.21
• IUPAC Name: 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate
• SMILES: C=C1C(=[N+]=[N-])C=Cc2c(OS(=O)Oc3ccc(C(C)(c4ccc(OOS(=O)c5cccc6c([O-])c([N+]#N)ccc56)cc4)c4ccc(C(C)(C)c5ccc(OS(=O)(=O)c6cccc7c([O-])c([N+]#N)ccc67)cc5)cc4)cc3)cccc21
• InChI: InChI=1S/C60H42N6O11S3/c1-36-45-8-5-11-54(46(45)30-33-51(36)64-61)75-79(70)74-43-26-22-41(23-27-43)60(4,40-20-24-42(25-21-40)73-77-78(69)55-12-6-9-49-47(55)31-34-52(65-62)57(49)67)39-16-14-37(15-17-39)59(2,3)38-18-28-44(29-19-38)76-80(71,72)56-13-7-10-50-48(56)32-35-53(66-63)58(50)68/h5-35H,1H2,2-4H3
• InChIKey: AAWCTEYJKFBZLI-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 253.25 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.23
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate?

The IUPAC name of 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate (CID 59950404) is 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate.

What is the SMILES notation for 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate?

The canonical SMILES for 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate is C=C1C(=[N+]=[N-])C=Cc2c(OS(=O)Oc3ccc(C(C)(c4ccc(OOS(=O)c5cccc6c([O-])c([N+]#N)ccc56)cc4)c4ccc(C(C)(C)c5ccc(OS(=O)(=O)c6cccc7c([O-])c([N+]#N)ccc67)cc5)cc4)cc3)cccc21.

What is the InChIKey of 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate?

The InChIKey is AAWCTEYJKFBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N6O11S3/c1-36-45-8-5-11-54(46(45)30-33-51(36)64-61)75-79(70)74-43-26-22-41(23-27-43)60(4,40-20-24-42(25-21-40)73-77-78(69)55-12-6-9-49-47(55)31-34-52(65-62)57(49)67)39-16-14-37(15-17-39)59(2,3)38-18-28-44(29-19-38)76-80(71,72)56-13-7-10-50-48(56)32-35-53(66-63)58(50)68/h5-35H,1H2,2-4H3.

What are the key properties of 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate?

5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate has a molecular weight of 1119.23 g/mol, XLogP of 12.34, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-(6-diazo-5-methylidenenaphthalen-1-yl)oxysulfinyloxyphenyl]-1-[4-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]phenyl]ethyl]phenyl]peroxysulfinyl-2-diazonionaphthalen-1-olate is sourced from PubChem (CID 59950404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).