magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride

C38H36MgN4O — CID 174106395

IUPACmagnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C38H34N4O.Mg.2H/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;;;/h7-20,42-43H,1-6H3;;;/q;+2;2*-1/b26-19-,33-20-,35-28-,36-31+;;;
InChIKeyPXLSCADTOGRZEX-DUZZKXLWSA-N
MW589.04 g/mol
LogP8.10
Rot. Bonds2

About magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride

magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride (PubChem CID 174106395) has the molecular formula C38H36MgN4O and a molecular weight of 589.04 g/mol. Its IUPAC name is magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride.

Molecular Properties

Compound Namemagnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride
PubChem CID174106395
Molecular FormulaC38H36MgN4O
Molecular Weight589.04 g/mol
Exact Mass588.27
IUPAC Namemagnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C38H34N4O.Mg.2H/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;;;/h7-20,42-43H,1-6H3;;;/q;+2;2*-1/b26-19-,33-20-,35-28-,36-31+;;;
InChIKeyPXLSCADTOGRZEX-DUZZKXLWSA-N
XLogP8.10
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.04
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride?
The IUPAC name of magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride (CID 174106395) is magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride.
What is the SMILES notation for magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride?
The canonical SMILES for magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride?
The InChIKey is PXLSCADTOGRZEX-DUZZKXLWSA-N. The full InChI is InChI=1S/C38H34N4O.Mg.2H/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;;;/h7-20,42-43H,1-6H3;;;/q;+2;2*-1/b26-19-,33-20-,35-28-,36-31+;;;.
What are the key properties of magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride?
magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride has a molecular weight of 589.04 g/mol, XLogP of 8.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;hydride is sourced from PubChem (CID 174106395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).