ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate

C54H40N6O4 — CID 154583991

IUPACethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc5cc[nH]c5c4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc6cc[nH]c6c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
InChIKeyBKRXNLXTVKSIIL-YTJYWMACSA-N
MW836.95 g/mol
LogP12.64
Rot. Bonds8

About ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 154583991) has the molecular formula C54H40N6O4 and a molecular weight of 836.95 g/mol. Its IUPAC name is ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID154583991
Molecular FormulaC54H40N6O4
Molecular Weight836.95 g/mol
Exact Mass836.31
IUPAC Nameethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc5cc[nH]c5c4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc6cc[nH]c6c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
InChIKeyBKRXNLXTVKSIIL-YTJYWMACSA-N
XLogP12.64
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 512.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
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
ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136864019
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
CID 102468181
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 137274662
2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
CID 137229236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 154583991) is ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc5cc[nH]c5c4)c4ccc([nH]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(c(-c5ccc6cc[nH]c6c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is BKRXNLXTVKSIIL-YTJYWMACSA-N. The full InChI is InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-.
What are the key properties of ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 836.95 g/mol, XLogP of 12.64, 8 rotatable bonds, 4 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(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 154583991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).