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

C56H52FeN5O14- — CID 139255726

IUPACiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite
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.O=N[O-].[Fe+2]
InChIInChI=1S/C56H52N4O12.Fe.HNO2/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;;2-1-3/h13-28H,1-12H3;;(H,2,3)/q-2;+2;/p-1/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;
InChIKeyYSUHQENXGNFVGI-FROCSNILSA-M
MW1074.90 g/mol
LogP10.93
Rot. Bonds16

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

iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite (PubChem CID 139255726) has the molecular formula C56H52FeN5O14- and a molecular weight of 1074.90 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite
PubChem CID139255726
Molecular FormulaC56H52FeN5O14-
Molecular Weight1074.90 g/mol
Exact Mass1074.29
IUPAC Nameiron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite
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.O=N[O-].[Fe+2]
InChIInChI=1S/C56H52N4O12.Fe.HNO2/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;;2-1-3/h13-28H,1-12H3;;(H,2,3)/q-2;+2;/p-1/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-;;
InChIKeyYSUHQENXGNFVGI-FROCSNILSA-M
XLogP10.93
TPSA217.23 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.90
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-(4-Methylphenyl)-6-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 155565981
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
5,10,15-Triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135508181
2-(2,4-Dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)pyridine
CID 90670577
2-(4-Methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine
CID 90670578
2-(2,3-Dimethoxyphenyl)-6-(2,4-dimethoxyphenyl)pyridine
CID 90670585
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
5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91292093

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite?
The IUPAC name of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite (CID 139255726) is iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite.
What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite?
The canonical SMILES for iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite 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.O=N[O-].[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite?
The InChIKey is YSUHQENXGNFVGI-FROCSNILSA-M. The full InChI is InChI=1S/C56H52N4O12.Fe.HNO2/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;;2-1-3/h13-28H,1-12H3;;(H,2,3)/q-2;+2;/p-1/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;nitrite?
iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite has a molecular weight of 1074.90 g/mol, XLogP of 10.93, 16 rotatable bonds, 0 hydrogen bond donors, and 17 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;nitrite is sourced from PubChem (CID 139255726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).