2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

C72H54N8O8+4 — CID 58584368

IUPAC2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H50N8O8/c81-69(82)49-21-5-1-17-45(49)41-77-37-13-9-25-61(77)65-53-29-31-55(73-53)66(62-26-10-14-38-78(62)42-46-18-2-6-22-50(46)70(83)84)57-33-35-59(75-57)68(64-28-12-16-40-80(64)44-48-20-4-8-24-52(48)72(87)88)60-36-34-58(76-60)67(56-32-30-54(65)74-56)63-27-11-15-39-79(63)43-47-19-3-7-23-51(47)71(85)86/h1-40H,41-44H2,(H2-3,73,74,75,76,81,82,83,84,85,86,87,88)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+
InChIKeySFNHCNUJWONWSE-KFWQXATKSA-R
MW1159.27 g/mol
LogP11.46
Rot. Bonds16

About 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 58584368) has the molecular formula C72H54N8O8+4 and a molecular weight of 1159.27 g/mol. Its IUPAC name is 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
PubChem CID58584368
Molecular FormulaC72H54N8O8+4
Molecular Weight1159.27 g/mol
Exact Mass1158.40
IUPAC Name2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H50N8O8/c81-69(82)49-21-5-1-17-45(49)41-77-37-13-9-25-61(77)65-53-29-31-55(73-53)66(62-26-10-14-38-78(62)42-46-18-2-6-22-50(46)70(83)84)57-33-35-59(75-57)68(64-28-12-16-40-80(64)44-48-20-4-8-24-52(48)72(87)88)60-36-34-58(76-60)67(56-32-30-54(65)74-56)63-27-11-15-39-79(63)43-47-19-3-7-23-51(47)71(85)86/h1-40H,41-44H2,(H2-3,73,74,75,76,81,82,83,84,85,86,87,88)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+
InChIKeySFNHCNUJWONWSE-KFWQXATKSA-R
XLogP11.46
TPSA222.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.27
LogP ≤ 511.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin
CID 135415934
CID 58584371
CID 58584371
2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
CID 140774636
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate
CID 135484194
manganese(3+);5,10,15,20-tetrakis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135453182
5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
CID 173074153
5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin
CID 135953384
2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
CID 135697201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 58584368) is 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3ccc([nH]3)c(-c3cccc[n+]3Cc3ccccc3C(=O)O)c3nc(c(-c4cccc[n+]4Cc4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is SFNHCNUJWONWSE-KFWQXATKSA-R. The full InChI is InChI=1S/C72H50N8O8/c81-69(82)49-21-5-1-17-45(49)41-77-37-13-9-25-61(77)65-53-29-31-55(73-53)66(62-26-10-14-38-78(62)42-46-18-2-6-22-50(46)70(83)84)57-33-35-59(75-57)68(64-28-12-16-40-80(64)44-48-20-4-8-24-52(48)72(87)88)60-36-34-58(76-60)67(56-32-30-54(65)74-56)63-27-11-15-39-79(63)43-47-19-3-7-23-51(47)71(85)86/h1-40H,41-44H2,(H2-3,73,74,75,76,81,82,83,84,85,86,87,88)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+.
What are the key properties of 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 1159.27 g/mol, XLogP of 11.46, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58584368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).