iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

C48H36FeN4O4 — CID 11251327

IUPACiron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C48H36N4O4.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyVJMIUOPNGBYHCM-NHZJRHMYSA-N
MW788.69 g/mol
LogP10.61
Rot. Bonds8

About iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (PubChem CID 11251327) has the molecular formula C48H36FeN4O4 and a molecular weight of 788.69 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
PubChem CID11251327
Molecular FormulaC48H36FeN4O4
Molecular Weight788.69 g/mol
Exact Mass788.21
IUPAC Nameiron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C48H36N4O4.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyVJMIUOPNGBYHCM-NHZJRHMYSA-N
XLogP10.61
TPSA90.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
2-(4-Methoxyphenyl)-4,6-diphenylpyridine
CID 1719430
2,6-Bis(4-methoxyphenyl)pyridine
CID 740843
4-(4-Methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium perchlorate
CID 16196195
1,3-Bis(4-methoxyphenyl)isoquinoline
CID 145990937
4-[(E)-2-[2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168273725
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin
CID 171348664
2,6-Bis(4-methoxyphenyl)-4-phenylpyridine
CID 333909
2-(4-Methoxyphenyl)-6-phenylpyridine
CID 290937
2,4,6-Tris(4-methoxyphenyl)pyridine
CID 333910

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (CID 11251327) is iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The InChIKey is VJMIUOPNGBYHCM-NHZJRHMYSA-N. The full InChI is InChI=1S/C48H36N4O4.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide has a molecular weight of 788.69 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 11251327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).