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

C52H46N8O8+4 — CID 10887634

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
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
InChIInChI=1S/C52H45N8O8/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)/q+3/p+1/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyAZXJWNXGMBMQSO-RCOMQYLTSA-O
MW910.99 g/mol
LogP6.56
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

[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate (PubChem CID 10887634) has the molecular formula C52H46N8O8+4 and a molecular weight of 910.99 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.

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
PubChem CID10887634
Molecular FormulaC52H46N8O8+4
Molecular Weight910.99 g/mol
Exact Mass910.34
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
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
InChIInChI=1S/C52H45N8O8/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)/q+3/p+1/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyAZXJWNXGMBMQSO-RCOMQYLTSA-O
XLogP6.56
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.99
LogP ≤ 56.56
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?
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 (CID 10887634) 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.
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?
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 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.
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?
The InChIKey is AZXJWNXGMBMQSO-RCOMQYLTSA-O. The full InChI is InChI=1S/C52H45N8O8/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)/q+3/p+1/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?
[4-[10,15,20-tris[1-(acetyloxymethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl acetate has a molecular weight of 910.99 g/mol, XLogP of 6.56, 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 is sourced from PubChem (CID 10887634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).