pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))

C190H240Fe5N30+10 — CID 53488444

IUPACpentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
SMILESCCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C38H48N6.5Fe/c5*1-3-5-7-9-23-39-29-35-19-15-31(25-41-35)11-13-33-17-21-37(43-27-33)38-22-18-34(28-44-38)14-12-32-16-20-36(42-26-32)30-40-24-10-8-6-4-2;;;;;/h5*15-22,25-30H,3-14,23-24H2,1-2H3;;;;;/q;;;;;5*+2/b2*39-29+,40-30?;;;;;;;;
InChIKeyFLSQCEAZKVDOEA-OJFPNOLWSA-N
MW3223.44 g/mol
LogP42.50
Rot. Bonds95

About pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))

pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) (PubChem CID 53488444) has the molecular formula C190H240Fe5N30+10 and a molecular weight of 3223.44 g/mol. Its IUPAC name is pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)).

Molecular Properties

Compound Namepentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
PubChem CID53488444
Molecular FormulaC190H240Fe5N30+10
Molecular Weight3223.44 g/mol
Exact Mass3221.64
IUPAC Namepentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
SMILESCCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C38H48N6.5Fe/c5*1-3-5-7-9-23-39-29-35-19-15-31(25-41-35)11-13-33-17-21-37(43-27-33)38-22-18-34(28-44-38)14-12-32-16-20-36(42-26-32)30-40-24-10-8-6-4-2;;;;;/h5*15-22,25-30H,3-14,23-24H2,1-2H3;;;;;/q;;;;;5*+2/b2*39-29+,40-30?;;;;;;;;
InChIKeyFLSQCEAZKVDOEA-OJFPNOLWSA-N
XLogP42.50
TPSA381.40 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds95
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003223.44
LogP ≤ 542.50
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(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) with MolForge

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Related Compounds

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CID 5489106
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
Tris(2,2'-bipyridine)nickel dichloride
CID 72193962
tris(2,2'-bipyridyl)dichlororuthenium(II) hexahydrate
CID 172897992
Ni(ii) meso-tetra (4-pyridyl) porphine
CID 4129663
(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

Frequently Asked Questions

What is the IUPAC name of pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The IUPAC name of pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) (CID 53488444) is pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)).
What is the SMILES notation for pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The canonical SMILES for pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) is CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N\CCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.CCCCCCN=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=NCCCCCC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The InChIKey is FLSQCEAZKVDOEA-OJFPNOLWSA-N. The full InChI is InChI=1S/5C38H48N6.5Fe/c5*1-3-5-7-9-23-39-29-35-19-15-31(25-41-35)11-13-33-17-21-37(43-27-33)38-22-18-34(28-44-38)14-12-32-16-20-36(42-26-32)30-40-24-10-8-6-4-2;;;;;/h5*15-22,25-30H,3-14,23-24H2,1-2H3;;;;;/q;;;;;5*+2/b2*39-29+,40-30?;;;;;;;;.
What are the key properties of pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) has a molecular weight of 3223.44 g/mol, XLogP of 42.50, 95 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) is sourced from PubChem (CID 53488444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).