pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))

C170H200Fe5N30+10 — CID 53470517

IUPACpentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
SMILESCC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C34H40N6.5Fe/c5*1-5-25(3)35-23-31-15-11-27(19-37-31)7-9-29-13-17-33(39-21-29)34-18-14-30(22-40-34)10-8-28-12-16-32(38-20-28)24-36-26(4)6-2;;;;;/h5*11-26H,5-10H2,1-4H3;;;;;/q;;;;;5*+2/b3*35-23+,36-24?;;;;;;;/t5*25-,26+;;;;;/m110......./s1
InChIKeyFXXCPXNPUFNVGB-DJRDRCNZSA-N
MW2942.90 g/mol
LogP34.68
Rot. Bonds65

About pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))

pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) (PubChem CID 53470517) has the molecular formula C170H200Fe5N30+10 and a molecular weight of 2942.90 g/mol. Its IUPAC name is pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)).

Molecular Properties

Compound Namepentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
PubChem CID53470517
Molecular FormulaC170H200Fe5N30+10
Molecular Weight2942.90 g/mol
Exact Mass2941.33
IUPAC Namepentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
SMILESCC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/5C34H40N6.5Fe/c5*1-5-25(3)35-23-31-15-11-27(19-37-31)7-9-29-13-17-33(39-21-29)34-18-14-30(22-40-34)10-8-28-12-16-32(38-20-28)24-36-26(4)6-2;;;;;/h5*11-26H,5-10H2,1-4H3;;;;;/q;;;;;5*+2/b3*35-23+,36-24?;;;;;;;/t5*25-,26+;;;;;/m110......./s1
InChIKeyFXXCPXNPUFNVGB-DJRDRCNZSA-N
XLogP34.68
TPSA381.40 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds65
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002942.90
LogP ≤ 534.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) with MolForge

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Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
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CID 5489106
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
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
Gold-tetramethylpyridiumylporphyrin
CID 5743153

Frequently Asked Questions

What is the IUPAC name of pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The IUPAC name of pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) (CID 53470517) is pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)).
What is the SMILES notation for pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The canonical SMILES for pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) is CC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)/N=C/c1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(/C=N/[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.CC[C@@H](C)N=Cc1ccc(CCc2ccc(-c3ccc(CCc4ccc(C=N[C@@H](C)CC)nc4)cn3)nc2)cn1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
The InChIKey is FXXCPXNPUFNVGB-DJRDRCNZSA-N. The full InChI is InChI=1S/5C34H40N6.5Fe/c5*1-5-25(3)35-23-31-15-11-27(19-37-31)7-9-29-13-17-33(39-21-29)34-18-14-30(22-40-34)10-8-28-12-16-32(38-20-28)24-36-26(4)6-2;;;;;/h5*11-26H,5-10H2,1-4H3;;;;;/q;;;;;5*+2/b3*35-23+,36-24?;;;;;;;/t5*25-,26+;;;;;/m110......./s1.
What are the key properties of pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))?
pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) has a molecular weight of 2942.90 g/mol, XLogP of 34.68, 65 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+)) is sourced from PubChem (CID 53470517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).