methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)

C36H36N4NiO6 — CID 3810402

IUPACmethyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
SMILESCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C(C)=O)=C4C)c(C(C)=O)c3C.[Ni+2]
InChIInChI=1S/C36H37N4O6.Ni/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H-,37,38,39,40,41,42);/q-1;+2/p-1/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;
InChIKeyROIWHDLLOLOTTH-AXKRYSEESA-M
MW679.40 g/mol
LogP5.90
Rot. Bonds8

About methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)

methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) (PubChem CID 3810402) has the molecular formula C36H36N4NiO6 and a molecular weight of 679.40 g/mol. Its IUPAC name is methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+).

Molecular Properties

Compound Namemethyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
PubChem CID3810402
Molecular FormulaC36H36N4NiO6
Molecular Weight679.40 g/mol
Exact Mass678.20
IUPAC Namemethyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
SMILESCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C(C)=O)=C4C)c(C(C)=O)c3C.[Ni+2]
InChIInChI=1S/C36H37N4O6.Ni/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H-,37,38,39,40,41,42);/q-1;+2/p-1/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;
InChIKeyROIWHDLLOLOTTH-AXKRYSEESA-M
XLogP5.90
TPSA140.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) with MolForge

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Related Compounds

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 methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
CID 10771098
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
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
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
iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 171040619
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-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10533616
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
cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
CID 6535195
methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)
CID 10581275
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)?
The IUPAC name of methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) (CID 3810402) is methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+).
What is the SMILES notation for methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)?
The canonical SMILES for methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) is COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C(C)=O)=C4C)c(C(C)=O)c3C.[Ni+2].
What is the InChIKey of methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)?
The InChIKey is ROIWHDLLOLOTTH-AXKRYSEESA-M. The full InChI is InChI=1S/C36H37N4O6.Ni/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29;/h13-16H,9-12H2,1-8H3,(H-,37,38,39,40,41,42);/q-1;+2/p-1/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-;.
What are the key properties of methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)?
methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) has a molecular weight of 679.40 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+) is sourced from PubChem (CID 3810402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).