ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C52H42N4O4 — CID 136859874

IUPACethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H42N4O4/c1-5-59-51(57)37-19-15-35(16-20-37)49-43-27-23-39(53-43)47(33-11-7-31(3)8-12-33)41-25-29-45(55-41)50(36-17-21-38(22-18-36)52(58)60-6-2)46-30-26-42(56-46)48(40-24-28-44(49)54-40)34-13-9-32(4)10-14-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-
InChIKeyOTBGEQQJBBMBJV-CGBDAEPUSA-N
MW786.93 g/mol
LogP12.29
Rot. Bonds8

About ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136859874) has the molecular formula C52H42N4O4 and a molecular weight of 786.93 g/mol. Its IUPAC name is ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136859874
Molecular FormulaC52H42N4O4
Molecular Weight786.93 g/mol
Exact Mass786.32
IUPAC Nameethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H42N4O4/c1-5-59-51(57)37-19-15-35(16-20-37)49-43-27-23-39(53-43)47(33-11-7-31(3)8-12-33)41-25-29-45(55-41)50(36-17-21-38(22-18-36)52(58)60-6-2)46-30-26-42(56-46)48(40-24-28-44(49)54-40)34-13-9-32(4)10-14-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-
InChIKeyOTBGEQQJBBMBJV-CGBDAEPUSA-N
XLogP12.29
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 154583991
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136864019
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136859874) is ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is OTBGEQQJBBMBJV-CGBDAEPUSA-N. The full InChI is InChI=1S/C52H42N4O4/c1-5-59-51(57)37-19-15-35(16-20-37)49-43-27-23-39(53-43)47(33-11-7-31(3)8-12-33)41-25-29-45(55-41)50(36-17-21-38(22-18-36)52(58)60-6-2)46-30-26-42(56-46)48(40-24-28-44(49)54-40)34-13-9-32(4)10-14-34/h7-30,53,56H,5-6H2,1-4H3/b47-39-,47-41-,48-40-,48-42-,49-43-,49-44-,50-45-,50-46-.
What are the key properties of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 786.93 g/mol, XLogP of 12.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136859874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).