iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide

C56H52FeN4O12 — CID 139255727

IUPACiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2]
InChIInChI=1S/C56H52N4O12.Fe/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;/h13-28H,1-12H3;/q-2;+2/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;
InChIKeyYSYRRVXRVYUOEE-KVRUKTMCSA-N
MW1028.89 g/mol
LogP10.68
Rot. Bonds16

About iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide

iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide (PubChem CID 139255727) has the molecular formula C56H52FeN4O12 and a molecular weight of 1028.89 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide
PubChem CID139255727
Molecular FormulaC56H52FeN4O12
Molecular Weight1028.89 g/mol
Exact Mass1028.29
IUPAC Nameiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2]
InChIInChI=1S/C56H52N4O12.Fe/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;/h13-28H,1-12H3;/q-2;+2/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;
InChIKeyYSYRRVXRVYUOEE-KVRUKTMCSA-N
XLogP10.68
TPSA164.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.89
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670567
2-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670575
2-(2,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670579
5,15-Bis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11578252
2-Methoxy-5-[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol
CID 127043045
5-(4-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135438406
5-(3-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135466605
3-[3-(3,5-Dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-yl]phenol
CID 145979753
2-(4-Methylphenyl)-6-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 155565981
2-Methoxy-5-[6-(3,4,5-trimethoxyphenyl)-2-pyridinyl]phenol
CID 118421246
4-[6-(3,4,5-Trimethoxyphenyl)-2-pyridinyl]phenol
CID 136502280
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide (CID 139255727) is iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide is COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([n-]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[n-]5)C=C4)C=C3)cc(OC)c1OC.[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide?
The InChIKey is YSYRRVXRVYUOEE-KVRUKTMCSA-N. The full InChI is InChI=1S/C56H52N4O12.Fe/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6;/h13-28H,1-12H3;/q-2;+2/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;.
What are the key properties of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide?
iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide has a molecular weight of 1028.89 g/mol, XLogP of 10.68, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 139255727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).