iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide

C44H20Cl8FeN4 — CID 140665842

IUPACiron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide
SMILESClc1cccc(Cl)c1-c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([n-]3)c(-c3c(Cl)cccc3Cl)c3nc(c(-c4c(Cl)cccc4Cl)c4ccc1[n-]4)C=C3)C=C2.[Fe+2]
InChIInChI=1S/C44H20Cl8N4.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;/h1-20H;/q-2;+2/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;
InChIKeyQMWRCXVBWULJLI-AQZHRKEBSA-N
MW944.14 g/mol
LogP15.81
Rot. Bonds4

About iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide

iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide (PubChem CID 140665842) has the molecular formula C44H20Cl8FeN4 and a molecular weight of 944.14 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide
PubChem CID140665842
Molecular FormulaC44H20Cl8FeN4
Molecular Weight944.14 g/mol
Exact Mass939.85
IUPAC Nameiron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide
SMILESClc1cccc(Cl)c1-c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([n-]3)c(-c3c(Cl)cccc3Cl)c3nc(c(-c4c(Cl)cccc4Cl)c4ccc1[n-]4)C=C3)C=C2.[Fe+2]
InChIInChI=1S/C44H20Cl8N4.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;/h1-20H;/q-2;+2/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;
InChIKeyQMWRCXVBWULJLI-AQZHRKEBSA-N
XLogP15.81
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.14
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

platinum(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide
CID 177026078
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187
zinc 45,54-bis(2,6-dichlorophenyl)-7,16,25,34-tetraoxa-59,61-diaza-60,62-diazanidadecacyclo[38.9.9.12,6.117,21.120,24.135,39.141,44.146,49.150,53.155,58]hexahexaconta-1(50),2(66),3,5,17(65),18,20,22,24(64),35,37,39(63),40(58),41,43,45,47,49(61),51,53,55(59),56-docosaene
CID 56953923
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
ruthenium(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin;dichloride
CID 135487438
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 11297236

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide?
The IUPAC name of iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide (CID 140665842) is iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide.
What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide?
The canonical SMILES for iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide is Clc1cccc(Cl)c1-c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([n-]3)c(-c3c(Cl)cccc3Cl)c3nc(c(-c4c(Cl)cccc4Cl)c4ccc1[n-]4)C=C3)C=C2.[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide?
The InChIKey is QMWRCXVBWULJLI-AQZHRKEBSA-N. The full InChI is InChI=1S/C44H20Cl8N4.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;/h1-20H;/q-2;+2/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;.
What are the key properties of iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide?
iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide has a molecular weight of 944.14 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide is sourced from PubChem (CID 140665842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).