5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

C59H43N6O12S3+3 — CID 101094433

About 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (PubChem CID 101094433) has the molecular formula C59H43N6O12S3+3 and a molecular weight of 1124.22 g/mol. Its IUPAC name is 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
• PubChem CID: 101094433
• Molecular Formula: C59H43N6O12S3+3
• Molecular Weight: 1124.22 g/mol
• Exact Mass: 1123.21
• IUPAC Name: 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
• SMILES: CC(C)(c1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1)c1ccc(C(C)(c2ccc(OS(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cc2)c2ccc(OS(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cc2)cc1
• InChI: InChI=1S/C59H40N6O12S3/c1-58(2,36-17-23-40(24-18-36)75-78(69,70)52-10-4-7-46-43(52)29-32-49(63-60)55(46)66)35-13-15-37(16-14-35)59(3,38-19-25-41(26-20-38)76-79(71,72)53-11-5-8-47-44(53)30-33-50(64-61)56(47)67)39-21-27-42(28-22-39)77-80(73,74)54-12-6-9-48-45(54)31-34-51(65-62)57(48)68/h4-34H,1-3H3/p+3
• InChIKey: FBLOPOKYEGXTLE-UHFFFAOYSA-Q
• XLogP: 13.70
• TPSA: 275.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.22
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The IUPAC name of 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (CID 101094433) is 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.

What is the SMILES notation for 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The canonical SMILES for 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is CC(C)(c1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1)c1ccc(C(C)(c2ccc(OS(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cc2)c2ccc(OS(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cc2)cc1.

What is the InChIKey of 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The InChIKey is FBLOPOKYEGXTLE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C59H40N6O12S3/c1-58(2,36-17-23-40(24-18-36)75-78(69,70)52-10-4-7-46-43(52)29-32-49(63-60)55(46)66)35-13-15-37(16-14-35)59(3,38-19-25-41(26-20-38)76-79(71,72)53-11-5-8-47-44(53)30-33-50(64-61)56(47)67)39-21-27-42(28-22-39)77-80(73,74)54-12-6-9-48-45(54)31-34-51(65-62)57(48)68/h4-34H,1-3H3/p+3.

What are the key properties of 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium has a molecular weight of 1124.22 g/mol, XLogP of 13.70, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 101094433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).