pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

C230H240Fe5N30+10 — CID 53470519

IUPACpentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
SMILESC(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C46H48N6.5Fe/c5*1-3-11-37(12-4-1)15-7-9-29-47-35-43-25-21-39(31-49-43)17-19-41-23-27-45(51-33-41)46-28-24-42(34-52-46)20-18-40-22-26-44(50-32-40)36-48-30-10-8-16-38-13-5-2-6-14-38;;;;;/h5*1-6,11-14,21-28,31-36H,7-10,15-20,29-30H2;;;;;/q;;;;;5*+2/b2*47-35+,48-36?;;;;;;;;
InChIKeyHJVROXXXEKODOA-SVWXHQQZSA-N
MW3703.88 g/mol
LogP46.93
Rot. Bonds95

About pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)

pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (PubChem CID 53470519) has the molecular formula C230H240Fe5N30+10 and a molecular weight of 3703.88 g/mol. Its IUPAC name is pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).

Molecular Properties

Compound Namepentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
PubChem CID53470519
Molecular FormulaC230H240Fe5N30+10
Molecular Weight3703.88 g/mol
Exact Mass3701.64
IUPAC Namepentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)
SMILESC(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C46H48N6.5Fe/c5*1-3-11-37(12-4-1)15-7-9-29-47-35-43-25-21-39(31-49-43)17-19-41-23-27-45(51-33-41)46-28-24-42(34-52-46)20-18-40-22-26-44(50-32-40)36-48-30-10-8-16-38-13-5-2-6-14-38;;;;;/h5*1-6,11-14,21-28,31-36H,7-10,15-20,29-30H2;;;;;/q;;;;;5*+2/b2*47-35+,48-36?;;;;;;;;
InChIKeyHJVROXXXEKODOA-SVWXHQQZSA-N
XLogP46.93
TPSA381.40 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds95
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003703.88
LogP ≤ 546.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) with MolForge

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
tris(2,2'-bipyridine)iron(II)
CID 6857601
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Ru(II)(bpy)2(Mebpy-cyclam-2H+)
CID 16683895
5,10,15,20-Tetra(4-pyridinyl)porphyrin-nickel (1:1)
CID 6522361

Frequently Asked Questions

What is the IUPAC name of pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?
The IUPAC name of pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) (CID 53470519) is pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine).
What is the SMILES notation for pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?
The canonical SMILES for pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.C(=NCCCCc1ccccc1)c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCc5ccccc5)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?
The InChIKey is HJVROXXXEKODOA-SVWXHQQZSA-N. The full InChI is InChI=1S/5C46H48N6.5Fe/c5*1-3-11-37(12-4-1)15-7-9-29-47-35-43-25-21-39(31-49-43)17-19-41-23-27-45(51-33-41)46-28-24-42(34-52-46)20-18-40-22-26-44(50-32-40)36-48-30-10-8-16-38-13-5-2-6-14-38;;;;;/h5*1-6,11-14,21-28,31-36H,7-10,15-20,29-30H2;;;;;/q;;;;;5*+2/b2*47-35+,48-36?;;;;;;;;.
What are the key properties of pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine)?
pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) has a molecular weight of 3703.88 g/mol, XLogP of 46.93, 95 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iron(2+));pentakis(N-(4-phenylbutyl)-1-[5-[2-[6-[5-[2-[6-(4-phenylbutyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine) is sourced from PubChem (CID 53470519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).