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

C112H106Fe2N8O25 — CID 139255728

IUPACbis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate
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.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.O.[Fe+2].[Fe+2]
InChIInChI=1S/2C56H52N4O12.2Fe.H2O/c2*1-61-41-21-29(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;;;/h2*13-28H,1-12H3;;;1H2/q2*-2;2*+2;/b2*49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;;
InChIKeyJMJUQHIEDOXBDG-IVUDSEOOSA-N
MW2075.80 g/mol
LogP20.54
Rot. Bonds32

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

bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate (PubChem CID 139255728) has the molecular formula C112H106Fe2N8O25 and a molecular weight of 2075.80 g/mol. Its IUPAC name is bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate.

Molecular Properties

Compound Namebis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate
PubChem CID139255728
Molecular FormulaC112H106Fe2N8O25
Molecular Weight2075.80 g/mol
Exact Mass2074.60
IUPAC Namebis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate
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.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.O.[Fe+2].[Fe+2]
InChIInChI=1S/2C56H52N4O12.2Fe.H2O/c2*1-61-41-21-29(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;;;/h2*13-28H,1-12H3;;;1H2/q2*-2;2*+2;/b2*49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;;
InChIKeyJMJUQHIEDOXBDG-IVUDSEOOSA-N
XLogP20.54
TPSA360.98 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.80
LogP ≤ 520.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-Triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135508181
5,10,15-Tris(4-methoxyphenyl)-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135446094
5,10,15,20-Tetra(3,4,5-trimethoxyphenyl)-21H,23H-porphine
CID 135410161
2-Methoxy-4-[10,15,20-tris(4-hydroxy-3-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
CID 54126338
5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91292093
5,10,15,20-Tetrakis(3,4,5-tridodecoxyphenyl)-21,23-dihydroporphyrin
CID 136378955
5,10,15,20-Tetrakis[3,4,5-tri(nonoxy)phenyl]-21,23-dihydroporphyrin
CID 136378959
5,10,15,20-Tetrakis(3,4,5-tridecyloxyphenyl)porphyrin
CID 136378963
5,10,15,20-Tetrakis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 136378965
5,10,15,20-Tetrakis[3,4,5-tri(undecoxy)phenyl]-21,23-dihydroporphyrin
CID 136378966
[V(3,4,5-(MeO)3-TPP)(O)]
CID 6321152
5,10,15,20-Tetrakis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 636353

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate?
The IUPAC name of bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate (CID 139255728) is bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate.
What is the SMILES notation for bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate?
The canonical SMILES for bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate 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.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.O.[Fe+2].[Fe+2].
What is the InChIKey of bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate?
The InChIKey is JMJUQHIEDOXBDG-IVUDSEOOSA-N. The full InChI is InChI=1S/2C56H52N4O12.2Fe.H2O/c2*1-61-41-21-29(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;;;/h2*13-28H,1-12H3;;;1H2/q2*-2;2*+2;/b2*49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;;.
What are the key properties of bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate?
bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate has a molecular weight of 2075.80 g/mol, XLogP of 20.54, 32 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate is sourced from PubChem (CID 139255728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).