[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride

C52H46Cl4N8O8 — CID 10887633

IUPAC[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride
SMILESCC(=O)OC[n+]1ccc(-c2c3nc(c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C52H45N8O8.4ClH/c1-33(61)65-29-57-21-13-37(14-22-57)49-41-5-7-43(53-41)50(38-15-23-58(24-16-38)30-66-34(2)62)45-9-11-47(55-45)52(40-19-27-60(28-20-40)32-68-36(4)64)48-12-10-46(56-48)51(44-8-6-42(49)54-44)39-17-25-59(26-18-39)31-67-35(3)63;;;;/h5-28H,29-32H2,1-4H3,(H,53,54,55,56);4*1H/q+3;;;;/p-3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;;;;
InChIKeyUVWNEBJYLJVZIL-PRNAPFIHSA-K
MW1052.80 g/mol
LogP-5.43
Rot. Bonds12

About [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride

[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride (PubChem CID 10887633) has the molecular formula C52H46Cl4N8O8 and a molecular weight of 1052.80 g/mol. Its IUPAC name is [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride.

Molecular Properties

Compound Name[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride
PubChem CID10887633
Molecular FormulaC52H46Cl4N8O8
Molecular Weight1052.80 g/mol
Exact Mass1050.22
IUPAC Name[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride
SMILESCC(=O)OC[n+]1ccc(-c2c3nc(c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C52H45N8O8.4ClH/c1-33(61)65-29-57-21-13-37(14-22-57)49-41-5-7-43(53-41)50(38-15-23-58(24-16-38)30-66-34(2)62)45-9-11-47(55-45)52(40-19-27-60(28-20-40)32-68-36(4)64)48-12-10-46(56-48)51(44-8-6-42(49)54-44)39-17-25-59(26-18-39)31-67-35(3)63;;;;/h5-28H,29-32H2,1-4H3,(H,53,54,55,56);4*1H/q+3;;;;/p-3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;;;;
InChIKeyUVWNEBJYLJVZIL-PRNAPFIHSA-K
XLogP-5.43
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001052.80
LogP ≤ 5-5.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride?
The IUPAC name of [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride (CID 10887633) is [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride.
What is the SMILES notation for [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride?
The canonical SMILES for [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride is CC(=O)OC[n+]1ccc(-c2c3nc(c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4ccc([nH]4)c(-c4cc[n+](COC(C)=O)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride?
The InChIKey is UVWNEBJYLJVZIL-PRNAPFIHSA-K. The full InChI is InChI=1S/C52H45N8O8.4ClH/c1-33(61)65-29-57-21-13-37(14-22-57)49-41-5-7-43(53-41)50(38-15-23-58(24-16-38)30-66-34(2)62)45-9-11-47(55-45)52(40-19-27-60(28-20-40)32-68-36(4)64)48-12-10-46(56-48)51(44-8-6-42(49)54-44)39-17-25-59(26-18-39)31-67-35(3)63;;;;/h5-28H,29-32H2,1-4H3,(H,53,54,55,56);4*1H/q+3;;;;/p-3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;;;;.
What are the key properties of [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride?
[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride has a molecular weight of 1052.80 g/mol, XLogP of -5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate tetrachloride is sourced from PubChem (CID 10887633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).