ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C47H37N7O2 — CID 136801785

IUPACethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H37N7O2/c1-2-56-47(55)31-5-3-27(4-6-31)43-35-19-21-37(51-35)44(28-7-13-32(48)14-8-28)39-23-25-41(53-39)46(30-11-17-34(50)18-12-30)42-26-24-40(54-42)45(38-22-20-36(43)52-38)29-9-15-33(49)16-10-29/h3-26,51,54H,2,48-50H2,1H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyKRXOCMKYVTWBLU-CRLDETFASA-N
MW731.86 g/mol
LogP10.25
Rot. Bonds6

About ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136801785) has the molecular formula C47H37N7O2 and a molecular weight of 731.86 g/mol. Its IUPAC name is ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136801785
Molecular FormulaC47H37N7O2
Molecular Weight731.86 g/mol
Exact Mass731.30
IUPAC Nameethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H37N7O2/c1-2-56-47(55)31-5-3-27(4-6-31)43-35-19-21-37(51-35)44(28-7-13-32(48)14-8-28)39-23-25-41(53-39)46(30-11-17-34(50)18-12-30)42-26-24-40(54-42)45(38-22-20-36(43)52-38)29-9-15-33(49)16-10-29/h3-26,51,54H,2,48-50H2,1H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyKRXOCMKYVTWBLU-CRLDETFASA-N
XLogP10.25
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 510.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-[10,15,20-tris(4-aminophenyl)-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-[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
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
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
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136801785) is ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is KRXOCMKYVTWBLU-CRLDETFASA-N. The full InChI is InChI=1S/C47H37N7O2/c1-2-56-47(55)31-5-3-27(4-6-31)43-35-19-21-37(51-35)44(28-7-13-32(48)14-8-28)39-23-25-41(53-39)46(30-11-17-34(50)18-12-30)42-26-24-40(54-42)45(38-22-20-36(43)52-38)29-9-15-33(49)16-10-29/h3-26,51,54H,2,48-50H2,1H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.
What are the key properties of ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 731.86 g/mol, XLogP of 10.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136801785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).