4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C57H54N4O2 — CID 135424104

IUPAC4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H54N4O2/c1-55(2,3)39-20-14-35(15-21-39)51-44-28-26-42(58-44)50(34-10-12-38(13-11-34)54(62)63)43-27-29-45(59-43)52(36-16-22-40(23-17-36)56(4,5)6)47-31-33-49(61-47)53(48-32-30-46(51)60-48)37-18-24-41(25-19-37)57(7,8)9/h10-33,58,61H,1-9H3,(H,62,63)/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-
InChIKeyPFJHZGIOZLELDW-APYASCQISA-N
MW827.09 g/mol
LogP14.91
Rot. Bonds5

About 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 135424104) has the molecular formula C57H54N4O2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID135424104
Molecular FormulaC57H54N4O2
Molecular Weight827.09 g/mol
Exact Mass826.42
IUPAC Name4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H54N4O2/c1-55(2,3)39-20-14-35(15-21-39)51-44-28-26-42(58-44)50(34-10-12-38(13-11-34)54(62)63)43-27-29-45(59-43)52(36-16-22-40(23-17-36)56(4,5)6)47-31-33-49(61-47)53(48-32-30-46(51)60-48)37-18-24-41(25-19-37)57(7,8)9/h10-33,58,61H,1-9H3,(H,62,63)/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-
InChIKeyPFJHZGIOZLELDW-APYASCQISA-N
XLogP14.91
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 135424104) is 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is PFJHZGIOZLELDW-APYASCQISA-N. The full InChI is InChI=1S/C57H54N4O2/c1-55(2,3)39-20-14-35(15-21-39)51-44-28-26-42(58-44)50(34-10-12-38(13-11-34)54(62)63)43-27-29-45(59-43)52(36-16-22-40(23-17-36)56(4,5)6)47-31-33-49(61-47)53(48-32-30-46(51)60-48)37-18-24-41(25-19-37)57(7,8)9/h10-33,58,61H,1-9H3,(H,62,63)/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-.
What are the key properties of 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 827.09 g/mol, XLogP of 14.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135424104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).