iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate

C22H20B2F8FeN6 — CID 139245295

IUPACiron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate
SMILESC[NH2+]c1c2nc(cc3ccc([n-]3)c([NH2+]C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/C22H18N6.2BF4.Fe/c1-23-21-17-7-3-13(25-17)11-15-5-9-19(27-15)22(24-2)20-10-6-16(28-20)12-14-4-8-18(21)26-14;2*2-1(3,4)5;/h3-12,23-24H,1-2H3;;;/q-2;2*-1;+2/p+2/b13-11-,14-12-,15-11-,16-12-,21-17+,21-18+,22-19+,22-20+;;;
InChIKeyKETKADZDRQNXRD-GEYSLFONSA-P
MW597.90 g/mol
LogP4.16
Rot. Bonds2

About iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate

iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate (PubChem CID 139245295) has the molecular formula C22H20B2F8FeN6 and a molecular weight of 597.90 g/mol. Its IUPAC name is iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate.

Molecular Properties

Compound Nameiron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate
PubChem CID139245295
Molecular FormulaC22H20B2F8FeN6
Molecular Weight597.90 g/mol
Exact Mass598.12
IUPAC Nameiron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate
SMILESC[NH2+]c1c2nc(cc3ccc([n-]3)c([NH2+]C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/C22H18N6.2BF4.Fe/c1-23-21-17-7-3-13(25-17)11-15-5-9-19(27-15)22(24-2)20-10-6-16(28-20)12-14-4-8-18(21)26-14;2*2-1(3,4)5;/h3-12,23-24H,1-2H3;;;/q-2;2*-1;+2/p+2/b13-11-,14-12-,15-11-,16-12-,21-17+,21-18+,22-19+,22-20+;;;
InChIKeyKETKADZDRQNXRD-GEYSLFONSA-P
XLogP4.16
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.90
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate with MolForge

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Related Compounds

manganese(3+);3-methyl-2-[15-(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]-1,3-thiazol-3-ium;trichloride
CID 159329828
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
CID 11513340
5,15-diphenylporphyrin-22,24-diide;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene;2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;platinum;bis(platinum(2+));5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 157362843
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
CID 10327984
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
CID 10629153
methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
CID 135779778
zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
CID 15969677

Frequently Asked Questions

What is the IUPAC name of iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate?
The IUPAC name of iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate (CID 139245295) is iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate.
What is the SMILES notation for iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate?
The canonical SMILES for iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate is C[NH2+]c1c2nc(cc3ccc([n-]3)c([NH2+]C)c3nc(cc4ccc1[n-]4)C=C3)C=C2.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate?
The InChIKey is KETKADZDRQNXRD-GEYSLFONSA-P. The full InChI is InChI=1S/C22H18N6.2BF4.Fe/c1-23-21-17-7-3-13(25-17)11-15-5-9-19(27-15)22(24-2)20-10-6-16(28-20)12-14-4-8-18(21)26-14;2*2-1(3,4)5;/h3-12,23-24H,1-2H3;;;/q-2;2*-1;+2/p+2/b13-11-,14-12-,15-11-,16-12-,21-17+,21-18+,22-19+,22-20+;;;.
What are the key properties of iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate?
iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate has a molecular weight of 597.90 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);methyl-[15-(methylazaniumyl)porphyrin-22,24-diid-5-yl]azanium;ditetrafluoroborate is sourced from PubChem (CID 139245295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).