ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C39H34N4O2 — CID 136868307

IUPACethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C39H34N4O2/c1-5-45-38(44)31-9-7-6-8-30(31)37-34-20-16-28(42-34)22-26-14-18-32(40-26)36(24-10-12-25(13-11-24)39(2,3)4)33-19-15-27(41-33)23-29-17-21-35(37)43-29/h6-23,40,43H,5H2,1-4H3/b26-22-,27-23-,28-22-,29-23-,36-32-,36-33-,37-34-,37-35-
InChIKeyKTXNCKQVJVMNNZ-QMCCWYERSA-N
MW590.73 g/mol
LogP9.46
Rot. Bonds4

About ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136868307) has the molecular formula C39H34N4O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136868307
Molecular FormulaC39H34N4O2
Molecular Weight590.73 g/mol
Exact Mass590.27
IUPAC Nameethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C39H34N4O2/c1-5-45-38(44)31-9-7-6-8-30(31)37-34-20-16-28(42-34)22-26-14-18-32(40-26)36(24-10-12-25(13-11-24)39(2,3)4)33-19-15-27(41-33)23-29-17-21-35(37)43-29/h6-23,40,43H,5H2,1-4H3/b26-22-,27-23-,28-22-,29-23-,36-32-,36-33-,37-34-,37-35-
InChIKeyKTXNCKQVJVMNNZ-QMCCWYERSA-N
XLogP9.46
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 136727719
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 137274662
ethyl N-[(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)imino]carbamate
CID 136901198
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
CID 162514521
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136868307) is ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3ccc(C(C)(C)C)cc3)c3nc(cc4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is KTXNCKQVJVMNNZ-QMCCWYERSA-N. The full InChI is InChI=1S/C39H34N4O2/c1-5-45-38(44)31-9-7-6-8-30(31)37-34-20-16-28(42-34)22-26-14-18-32(40-26)36(24-10-12-25(13-11-24)39(2,3)4)33-19-15-27(41-33)23-29-17-21-35(37)43-29/h6-23,40,43H,5H2,1-4H3/b26-22-,27-23-,28-22-,29-23-,36-32-,36-33-,37-34-,37-35-.
What are the key properties of ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 590.73 g/mol, XLogP of 9.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136868307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).