methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)

C36H38N4NiO6+2 — CID 135484757

IUPACmethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)
SMILESCOC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C.[Ni+2]
InChIInChI=1S/C36H38N4O6.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;/h13-16,40,42H,9-12H2,1-8H3;/q;+2/b25-13-,30-16-,31-14-,32-15-,36-22-;
InChIKeyLZQZWLUHDUNQAI-JPJFDKCZSA-N
MW681.41 g/mol
LogP4.72
Rot. Bonds7

About methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)

methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) (PubChem CID 135484757) has the molecular formula C36H38N4NiO6+2 and a molecular weight of 681.41 g/mol. Its IUPAC name is methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+).

Molecular Properties

Compound Namemethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)
PubChem CID135484757
Molecular FormulaC36H38N4NiO6+2
Molecular Weight681.41 g/mol
Exact Mass680.21
IUPAC Namemethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)
SMILESCOC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C.[Ni+2]
InChIInChI=1S/C36H38N4O6.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;/h13-16,40,42H,9-12H2,1-8H3;/q;+2/b25-13-,30-16-,31-14-,32-15-,36-22-;
InChIKeyLZQZWLUHDUNQAI-JPJFDKCZSA-N
XLogP4.72
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)?
The IUPAC name of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) (CID 135484757) is methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+).
What is the SMILES notation for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)?
The canonical SMILES for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) is COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C.[Ni+2].
What is the InChIKey of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)?
The InChIKey is LZQZWLUHDUNQAI-JPJFDKCZSA-N. The full InChI is InChI=1S/C36H38N4O6.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;/h13-16,40,42H,9-12H2,1-8H3;/q;+2/b25-13-,30-16-,31-14-,32-15-,36-22-;.
What are the key properties of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+)?
methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) has a molecular weight of 681.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate;nickel(2+) is sourced from PubChem (CID 135484757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).