methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide

C46H38I3N7O2 — CID 155537367

IUPACmethyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C46H37N7O2.3HI/c1-51-23-17-30(18-24-51)43-36-11-9-34(47-36)42(29-5-7-33(8-6-29)46(54)55-4)35-10-12-37(48-35)44(31-19-25-52(2)26-20-31)39-14-16-41(50-39)45(40-15-13-38(43)49-40)32-21-27-53(3)28-22-32;;;/h5-28H,1-4H3,(H,47,48,49,50);3*1H/q+2;;;/p-2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;
InChIKeyQOTWAOHRNODSJD-ORXJBRDVSA-L
MW1101.57 g/mol
LogP-1.40
Rot. Bonds5

About methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide

methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide (PubChem CID 155537367) has the molecular formula C46H38I3N7O2 and a molecular weight of 1101.57 g/mol. Its IUPAC name is methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide.

Molecular Properties

Compound Namemethyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide
PubChem CID155537367
Molecular FormulaC46H38I3N7O2
Molecular Weight1101.57 g/mol
Exact Mass1101.02
IUPAC Namemethyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C46H37N7O2.3HI/c1-51-23-17-30(18-24-51)43-36-11-9-34(47-36)42(29-5-7-33(8-6-29)46(54)55-4)35-10-12-37(48-35)44(31-19-25-52(2)26-20-31)39-14-16-41(50-39)45(40-15-13-38(43)49-40)32-21-27-53(3)28-22-32;;;/h5-28H,1-4H3,(H,47,48,49,50);3*1H/q+2;;;/p-2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;
InChIKeyQOTWAOHRNODSJD-ORXJBRDVSA-L
XLogP-1.40
TPSA95.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001101.57
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide?
The IUPAC name of methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide (CID 155537367) is methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide.
What is the SMILES notation for methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide?
The canonical SMILES for methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide is COC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].
What is the InChIKey of methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide?
The InChIKey is QOTWAOHRNODSJD-ORXJBRDVSA-L. The full InChI is InChI=1S/C46H37N7O2.3HI/c1-51-23-17-30(18-24-51)43-36-11-9-34(47-36)42(29-5-7-33(8-6-29)46(54)55-4)35-10-12-37(48-35)44(31-19-25-52(2)26-20-31)39-14-16-41(50-39)45(40-15-13-38(43)49-40)32-21-27-53(3)28-22-32;;;/h5-28H,1-4H3,(H,47,48,49,50);3*1H/q+2;;;/p-2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;.
What are the key properties of methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide?
methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide has a molecular weight of 1101.57 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoate triiodide is sourced from PubChem (CID 155537367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).