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

C103H132N10O15Pd2 — CID 158369611

IUPACmethane;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
SMILESC.C.CC1=C(CCC(=O)NCCc2ccc(N)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)C(CCC(=O)OCCC(C)C)=C4C)c(CCC(=O)OCCC(C)C)c3C.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)OCC.[Pd+2].[Pd+2]
InChIInChI=1S/C59H77N6O7.C42H49N4O8.2CH4.2Pd/c1-35(2)24-28-70-57(67)20-16-45-39(8)49-31-52-44(15-19-56(66)61-27-23-42-11-13-43(60)14-12-42)38(7)48(62-52)32-53-46(17-21-58(68)71-29-25-36(3)4)40(9)50(64-53)34-55-47(18-22-59(69)72-30-26-37(5)6)41(10)51(65-55)33-54(45)63-49;1-8-52-40(49)16-12-28-24(5)32-19-35-27(11-15-39(47)48)23(4)31(43-35)20-36-29(13-17-41(50)53-9-2)25(6)33(45-36)22-38-30(14-18-42(51)54-10-3)26(7)34(46-38)21-37(28)44-32;;;;/h11-14,31-37H,15-30,60H2,1-10H3,(H2-,61,62,63,64,65,66);19-22H,8-18H2,1-7H3,(H2-,43,44,45,46,47,48);2*1H4;;/q2*-1;;;2*+2/p-2/b48-32-,49-31-,50-34-,51-33-,52-31-,53-32-,54-33-,55-34-;31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;;;;
InChIKeyGULIPYODAPQRKV-DSDVZSLKSA-L
MW1963.08 g/mol
LogP19.70
Rot. Bonds39

About 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

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 (PubChem CID 158369611) has the molecular formula C103H132N10O15Pd2 and a molecular weight of 1963.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID158369611
Molecular FormulaC103H132N10O15Pd2
Molecular Weight1963.08 g/mol
Exact Mass1960.79
IUPAC Namemethane;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
SMILESC.C.CC1=C(CCC(=O)NCCc2ccc(N)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)C(CCC(=O)OCCC(C)C)=C4C)c(CCC(=O)OCCC(C)C)c3C.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)OCC.[Pd+2].[Pd+2]
InChIInChI=1S/C59H77N6O7.C42H49N4O8.2CH4.2Pd/c1-35(2)24-28-70-57(67)20-16-45-39(8)49-31-52-44(15-19-56(66)61-27-23-42-11-13-43(60)14-12-42)38(7)48(62-52)32-53-46(17-21-58(68)71-29-25-36(3)4)40(9)50(64-53)34-55-47(18-22-59(69)72-30-26-37(5)6)41(10)51(65-55)33-54(45)63-49;1-8-52-40(49)16-12-28-24(5)32-19-35-27(11-15-39(47)48)23(4)31(43-35)20-36-29(13-17-41(50)53-9-2)25(6)33(45-36)22-38-30(14-18-42(51)54-10-3)26(7)34(46-38)21-37(28)44-32;;;;/h11-14,31-37H,15-30,60H2,1-10H3,(H2-,61,62,63,64,65,66);19-22H,8-18H2,1-7H3,(H2-,43,44,45,46,47,48);2*1H4;;/q2*-1;;;2*+2/p-2/b48-32-,49-31-,50-34-,51-33-,52-31-,53-32-,54-33-,55-34-;31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;;;;
InChIKeyGULIPYODAPQRKV-DSDVZSLKSA-L
XLogP19.70
TPSA358.18 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001963.08
LogP ≤ 519.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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 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 with MolForge

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Related Compounds

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
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
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
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
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
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
zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 3777771
3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 86572614
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 26358
3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 118704906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1=C(CCC(=O)NCCc2ccc(N)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)C(CCC(=O)OCCC(C)C)=C4C)c(CCC(=O)OCCC(C)C)c3C.CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)OCC)c(C)c3CCC(=O)OCC.[Pd+2].[Pd+2].
What is the InChIKey of 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?
The InChIKey is GULIPYODAPQRKV-DSDVZSLKSA-L. The full InChI is InChI=1S/C59H77N6O7.C42H49N4O8.2CH4.2Pd/c1-35(2)24-28-70-57(67)20-16-45-39(8)49-31-52-44(15-19-56(66)61-27-23-42-11-13-43(60)14-12-42)38(7)48(62-52)32-53-46(17-21-58(68)71-29-25-36(3)4)40(9)50(64-53)34-55-47(18-22-59(69)72-30-26-37(5)6)41(10)51(65-55)33-54(45)63-49;1-8-52-40(49)16-12-28-24(5)32-19-35-27(11-15-39(47)48)23(4)31(43-35)20-36-29(13-17-41(50)53-9-2)25(6)33(45-36)22-38-30(14-18-42(51)54-10-3)26(7)34(46-38)21-37(28)44-32;;;;/h11-14,31-37H,15-30,60H2,1-10H3,(H2-,61,62,63,64,65,66);19-22H,8-18H2,1-7H3,(H2-,43,44,45,46,47,48);2*1H4;;/q2*-1;;;2*+2/p-2/b48-32-,49-31-,50-34-,51-33-,52-31-,53-32-,54-33-,55-34-;31-20-,32-19-,33-22-,34-21-,35-19-,36-20-,37-21-,38-22-;;;;.
What are the key properties of 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?
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 has a molecular weight of 1963.08 g/mol, XLogP of 19.70, 39 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158369611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).