magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate

C38H32MgN4O — CID 15971507

IUPACmagnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Mg+2]
InChIInChI=1S/C38H33N4O.Mg/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;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1
InChIKeyDZYXVSWHRUKRGZ-UHFFFAOYSA-M
MW585.01 g/mol
LogP4.75
Rot. Bonds2

About magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate

magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate (PubChem CID 15971507) has the molecular formula C38H32MgN4O and a molecular weight of 585.01 g/mol. Its IUPAC name is magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate.

Molecular Properties

Compound Namemagnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
PubChem CID15971507
Molecular FormulaC38H32MgN4O
Molecular Weight585.01 g/mol
Exact Mass584.24
IUPAC Namemagnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Mg+2]
InChIInChI=1S/C38H33N4O.Mg/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;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1
InChIKeyDZYXVSWHRUKRGZ-UHFFFAOYSA-M
XLogP4.75
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.01
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)porphyrin-23-id-2-olate?
The IUPAC name of magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate (CID 15971507) is magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate.
What is the SMILES notation for magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
The canonical SMILES for magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate is Cc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Mg+2].
What is the InChIKey of magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
The InChIKey is DZYXVSWHRUKRGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H33N4O.Mg/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;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1.
What are the key properties of magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate has a molecular weight of 585.01 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate is sourced from PubChem (CID 15971507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).