ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))

C101H120N12O14Pd2 — CID 158836844

IUPACethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
SMILESC.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCC)c5C)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(CCC(=O)OCC)c3C.[Pd+2].[Pd+2]
InChIInChI=1S/2C50H59N6O7.CH4.2Pd/c1-8-61-48(58)20-16-36-30(5)40-25-43-35(15-19-47(57)52-24-23-33-11-13-34(51)14-12-33)29(4)39(53-43)26-44-37(17-21-49(59)62-9-2)31(6)41(55-44)28-46-38(18-22-50(60)63-10-3)32(7)42(56-46)27-45(36)54-40;1-8-61-48(58)20-16-36-30(5)41-26-42-32(7)38(18-22-50(60)63-10-3)46(56-42)28-45-37(17-21-49(59)62-9-2)31(6)40(55-45)25-39-29(4)35(43(53-39)27-44(36)54-41)15-19-47(57)52-24-23-33-11-13-34(51)14-12-33;;;/h2*11-14,25-28H,8-10,15-24,51H2,1-7H3,(H2-,52,53,54,55,56,57);1H4;;/q2*-1;;2*+2/p-2/b39-26-,40-25-,41-28-,42-27-,43-25-,44-26-,45-27-,46-28-;39-25-,40-25-,41-26-,42-26-,43-27-,44-27-,45-28-,46-28-;;;
InChIKeyIXTAAPVEMPMBQW-JVESKQAESA-L
MW1938.98 g/mol
LogP16.85
Rot. Bonds36

About ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))

ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) (PubChem CID 158836844) has the molecular formula C101H120N12O14Pd2 and a molecular weight of 1938.98 g/mol. Its IUPAC name is ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)).

Molecular Properties

Compound Nameethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
PubChem CID158836844
Molecular FormulaC101H120N12O14Pd2
Molecular Weight1938.98 g/mol
Exact Mass1936.71
IUPAC Nameethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
SMILESC.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCC)c5C)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(CCC(=O)OCC)c3C.[Pd+2].[Pd+2]
InChIInChI=1S/2C50H59N6O7.CH4.2Pd/c1-8-61-48(58)20-16-36-30(5)40-25-43-35(15-19-47(57)52-24-23-33-11-13-34(51)14-12-33)29(4)39(53-43)26-44-37(17-21-49(59)62-9-2)31(6)41(55-44)28-46-38(18-22-50(60)63-10-3)32(7)42(56-46)27-45(36)54-40;1-8-61-48(58)20-16-36-30(5)41-26-42-32(7)38(18-22-50(60)63-10-3)46(56-42)28-45-37(17-21-49(59)62-9-2)31(6)40(55-45)25-39-29(4)35(43(53-39)27-44(36)54-41)15-19-47(57)52-24-23-33-11-13-34(51)14-12-33;;;/h2*11-14,25-28H,8-10,15-24,51H2,1-7H3,(H2-,52,53,54,55,56,57);1H4;;/q2*-1;;2*+2/p-2/b39-26-,40-25-,41-28-,42-27-,43-25-,44-26-,45-27-,46-28-;39-25-,40-25-,41-26-,42-26-,43-27-,44-27-,45-28-,46-28-;;;
InChIKeyIXTAAPVEMPMBQW-JVESKQAESA-L
XLogP16.85
TPSA376.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.98
LogP ≤ 516.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) with MolForge

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Related Compounds

ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129141
methane;3-methylbutyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]porphyrin-21,23-diid-2-yl]propanoate;bis(palladium(2+));3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 158369611
palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145
ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)
CID 21129151
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 3777771
3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129123
copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10259067
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(oxiran-2-ylmethyl)porphyrin-22,23-diid-2-yl]propanoate
CID 15970024
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))?
The IUPAC name of ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) (CID 158836844) is ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)).
What is the SMILES notation for ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))?
The canonical SMILES for ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) is C.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCC)c5C)C(C)=C4CCC(=O)NCCc1ccc(N)cc1)c(CCC(=O)OCC)c3C.[Pd+2].[Pd+2].
What is the InChIKey of ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))?
The InChIKey is IXTAAPVEMPMBQW-JVESKQAESA-L. The full InChI is InChI=1S/2C50H59N6O7.CH4.2Pd/c1-8-61-48(58)20-16-36-30(5)40-25-43-35(15-19-47(57)52-24-23-33-11-13-34(51)14-12-33)29(4)39(53-43)26-44-37(17-21-49(59)62-9-2)31(6)41(55-44)28-46-38(18-22-50(60)63-10-3)32(7)42(56-46)27-45(36)54-40;1-8-61-48(58)20-16-36-30(5)41-26-42-32(7)38(18-22-50(60)63-10-3)46(56-42)28-45-37(17-21-49(59)62-9-2)31(6)40(55-45)25-39-29(4)35(43(53-39)27-44(36)54-41)15-19-47(57)52-24-23-33-11-13-34(51)14-12-33;;;/h2*11-14,25-28H,8-10,15-24,51H2,1-7H3,(H2-,52,53,54,55,56,57);1H4;;/q2*-1;;2*+2/p-2/b39-26-,40-25-,41-28-,42-27-,43-25-,44-26-,45-27-,46-28-;39-25-,40-25-,41-26-,42-26-,43-27-,44-27-,45-28-,46-28-;;;.
What are the key properties of ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))?
ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) has a molecular weight of 1938.98 g/mol, XLogP of 16.85, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+)) is sourced from PubChem (CID 158836844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).