4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid

C55H36N4O8 — CID 21285769

IUPAC4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccc(C(=O)O)cc7)c(-c7ccc(C(=O)O)cc7)c(c(-c7ccc(C(=O)O)cc7)c2n3)n6Cc2ccccc2)C=C5)[nH]4)cc1
InChIInChI=1S/C55H36N4O8/c60-52(61)36-14-6-32(7-15-36)45-28-44-27-42-23-22-40(56-42)26-41-24-25-43(57-41)29-46-47(33-8-16-37(17-9-33)53(62)63)48(34-10-18-38(19-11-34)54(64)65)51(59(46)30-31-4-2-1-3-5-31)49(50(45)58-44)35-12-20-39(21-13-35)55(66)67/h1-29,56H,30H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)/b40-26-,41-26-,42-27-,43-29-,44-27-,46-29-,50-49-,51-49-
InChIKeyOWPZODYYAXNEIH-WDJLXGTHSA-N
MW880.91 g/mol
LogP11.39
Rot. Bonds10

About 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid

4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid (PubChem CID 21285769) has the molecular formula C55H36N4O8 and a molecular weight of 880.91 g/mol. Its IUPAC name is 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid
PubChem CID21285769
Molecular FormulaC55H36N4O8
Molecular Weight880.91 g/mol
Exact Mass880.25
IUPAC Name4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccc(C(=O)O)cc7)c(-c7ccc(C(=O)O)cc7)c(c(-c7ccc(C(=O)O)cc7)c2n3)n6Cc2ccccc2)C=C5)[nH]4)cc1
InChIInChI=1S/C55H36N4O8/c60-52(61)36-14-6-32(7-15-36)45-28-44-27-42-23-22-40(56-42)26-41-24-25-43(57-41)29-46-47(33-8-16-37(17-9-33)53(62)63)48(34-10-18-38(19-11-34)54(64)65)51(59(46)30-31-4-2-1-3-5-31)49(50(45)58-44)35-12-20-39(21-13-35)55(66)67/h1-29,56H,30H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)/b40-26-,41-26-,42-27-,43-29-,44-27-,46-29-,50-49-,51-49-
InChIKeyOWPZODYYAXNEIH-WDJLXGTHSA-N
XLogP11.39
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 511.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid?
The IUPAC name of 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid (CID 21285769) is 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid.
What is the SMILES notation for 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid?
The canonical SMILES for 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid is O=C(O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccc(C(=O)O)cc7)c(-c7ccc(C(=O)O)cc7)c(c(-c7ccc(C(=O)O)cc7)c2n3)n6Cc2ccccc2)C=C5)[nH]4)cc1.
What is the InChIKey of 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid?
The InChIKey is OWPZODYYAXNEIH-WDJLXGTHSA-N. The full InChI is InChI=1S/C55H36N4O8/c60-52(61)36-14-6-32(7-15-36)45-28-44-27-42-23-22-40(56-42)26-41-24-25-43(57-41)29-46-47(33-8-16-37(17-9-33)53(62)63)48(34-10-18-38(19-11-34)54(64)65)51(59(46)30-31-4-2-1-3-5-31)49(50(45)58-44)35-12-20-39(21-13-35)55(66)67/h1-29,56H,30H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)/b40-26-,41-26-,42-27-,43-29-,44-27-,46-29-,50-49-,51-49-.
What are the key properties of 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid?
4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid has a molecular weight of 880.91 g/mol, XLogP of 11.39, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[24-benzyl-17,18,20-tris(4-carboxyphenyl)-22H-porphyrin-2-yl]benzoic acid is sourced from PubChem (CID 21285769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).