(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide

C71H88I3N7O6 — CID 10396738

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide (PubChem CID 10396738) has the molecular formula C71H88I3N7O6 and a molecular weight of 1516.24 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide
• PubChem CID: 10396738
• Molecular Formula: C71H88I3N7O6
• Molecular Weight: 1516.24 g/mol
• Exact Mass: 1515.39
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide
• SMILES: CCCCCCCC[n+]1ccc(-c2c3nc(c(-c4ccccc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4nc(c(-c5cc[n+](CCCCCCCC)cc5)c5ccc([nH]5)c(-c5cc[n+](CCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
• InChI: InChI=1S/C71H87N7O6.3HI/c1-4-7-10-13-16-21-40-76-43-34-50(35-44-76)64-54-26-28-56(72-54)65(51-36-45-77(46-37-51)41-22-17-14-11-8-5-2)58-30-32-60(74-58)67(53-24-19-20-25-62(53)83-71-70(82)69(81)68(80)63(49-79)84-71)61-33-31-59(75-61)66(57-29-27-55(64)73-57)52-38-47-78(48-39-52)42-23-18-15-12-9-6-3;;;/h19-20,24-39,43-48,63,68-71,79-82H,4-18,21-23,40-42,49H2,1-3H3,(H,72,73,74,75);3*1H/q+2;;;/p-2/b64-54-,64-55-,65-56-,65-58-,66-57-,66-59-,67-60-,67-61-;;;/t63-,68-,69+,70-,71-;;;/m1.../s1
• InChIKey: JRUCBRVWFRGTQJ-ROQLNROISA-L
• XLogP: 4.46
• TPSA: 168.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.24
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide (CID 10396738) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide is CCCCCCCC[n+]1ccc(-c2c3nc(c(-c4ccccc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4nc(c(-c5cc[n+](CCCCCCCC)cc5)c5ccc([nH]5)c(-c5cc[n+](CCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide?

The InChIKey is JRUCBRVWFRGTQJ-ROQLNROISA-L. The full InChI is InChI=1S/C71H87N7O6.3HI/c1-4-7-10-13-16-21-40-76-43-34-50(35-44-76)64-54-26-28-56(72-54)65(51-36-45-77(46-37-51)41-22-17-14-11-8-5-2)58-30-32-60(74-58)67(53-24-19-20-25-62(53)83-71-70(82)69(81)68(80)63(49-79)84-71)61-33-31-59(75-61)66(57-29-27-55(64)73-57)52-38-47-78(48-39-52)42-23-18-15-12-9-6-3;;;/h19-20,24-39,43-48,63,68-71,79-82H,4-18,21-23,40-42,49H2,1-3H3,(H,72,73,74,75);3*1H/q+2;;;/p-2/b64-54-,64-55-,65-56-,65-58-,66-57-,66-59-,67-60-,67-61-;;;/t63-,68-,69+,70-,71-;;;/m1.../s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide has a molecular weight of 1516.24 g/mol, XLogP of 4.46, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide is sourced from PubChem (CID 10396738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).