magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide

C51H46MgN4+2 — CID 140591670

IUPACmagnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide
SMILESCCc1ccc(C2C3=[NH+]/C(=C(/c4ccccc4)c4ccc([n-]4)/C(c4ccc(C)cc4)=C4/C=CC(=[NH+]4)/C(c4ccc(C(C)(C)C)cc4)=C4/C=CC2[N-]4)C=C3)cc1.[Mg+2]
InChIInChI=1S/C51H44N4.Mg/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31,44,49H,6H2,1-5H3;/q-2;+2/p+2/b47-40-,48-42-,50-46-;
InChIKeyJWDHIEQPPBNKRY-QFAFKCEASA-P
MW739.26 g/mol
LogP7.65
Rot. Bonds5

About magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide

magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide (PubChem CID 140591670) has the molecular formula C51H46MgN4+2 and a molecular weight of 739.26 g/mol. Its IUPAC name is magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide.

Molecular Properties

Compound Namemagnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide
PubChem CID140591670
Molecular FormulaC51H46MgN4+2
Molecular Weight739.26 g/mol
Exact Mass738.36
IUPAC Namemagnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide
SMILESCCc1ccc(C2C3=[NH+]/C(=C(/c4ccccc4)c4ccc([n-]4)/C(c4ccc(C)cc4)=C4/C=CC(=[NH+]4)/C(c4ccc(C(C)(C)C)cc4)=C4/C=CC2[N-]4)C=C3)cc1.[Mg+2]
InChIInChI=1S/C51H44N4.Mg/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31,44,49H,6H2,1-5H3;/q-2;+2/p+2/b47-40-,48-42-,50-46-;
InChIKeyJWDHIEQPPBNKRY-QFAFKCEASA-P
XLogP7.65
TPSA56.14 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide?
The IUPAC name of magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide (CID 140591670) is magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide.
What is the SMILES notation for magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide?
The canonical SMILES for magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide is CCc1ccc(C2C3=[NH+]/C(=C(/c4ccccc4)c4ccc([n-]4)/C(c4ccc(C)cc4)=C4/C=CC(=[NH+]4)/C(c4ccc(C(C)(C)C)cc4)=C4/C=CC2[N-]4)C=C3)cc1.[Mg+2].
What is the InChIKey of magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide?
The InChIKey is JWDHIEQPPBNKRY-QFAFKCEASA-P. The full InChI is InChI=1S/C51H44N4.Mg/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31,44,49H,6H2,1-5H3;/q-2;+2/p+2/b47-40-,48-42-,50-46-;.
What are the key properties of magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide?
magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide has a molecular weight of 739.26 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium (4Z,9Z,15Z)-5-(4-tert-butylphenyl)-20-(4-ethylphenyl)-10-(4-methylphenyl)-15-phenyl-1,20-dihydroporphyrin-22,24-diium-21,23-diide is sourced from PubChem (CID 140591670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).