magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide

C53H47IMgN4+2 — CID 59073172

IUPACmagnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide
SMILESCc1cc(C)c(-c2c3[nH+]c(c(-c4ccc(I)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4[nH+]c(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Mg+2]
InChIInChI=1S/C53H45IN4.Mg/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/p+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;
InChIKeyOVZDLBCFYVFPHT-ICRMOVKOSA-P
MW891.20 g/mol
LogP12.42
Rot. Bonds4

About magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide

magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide (PubChem CID 59073172) has the molecular formula C53H47IMgN4+2 and a molecular weight of 891.20 g/mol. Its IUPAC name is magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide.

Molecular Properties

Compound Namemagnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide
PubChem CID59073172
Molecular FormulaC53H47IMgN4+2
Molecular Weight891.20 g/mol
Exact Mass890.27
IUPAC Namemagnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide
SMILESCc1cc(C)c(-c2c3[nH+]c(c(-c4ccc(I)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4[nH+]c(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Mg+2]
InChIInChI=1S/C53H45IN4.Mg/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/p+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;
InChIKeyOVZDLBCFYVFPHT-ICRMOVKOSA-P
XLogP12.42
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.20
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide?
The IUPAC name of magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide (CID 59073172) is magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide.
What is the SMILES notation for magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide?
The canonical SMILES for magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide is Cc1cc(C)c(-c2c3[nH+]c(c(-c4ccc(I)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4[nH+]c(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Mg+2].
What is the InChIKey of magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide?
The InChIKey is OVZDLBCFYVFPHT-ICRMOVKOSA-P. The full InChI is InChI=1S/C53H45IN4.Mg/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/p+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;.
What are the key properties of magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide?
magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide has a molecular weight of 891.20 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide is sourced from PubChem (CID 59073172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).