tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate

C48H63B2F8FeN9 — CID 139170852

IUPACtris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
SMILESCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/3C16H21N3.2BF4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;;;/q;;;2*-1;+2/b3*18-13+;;;/t3*14-;;;/m000.../s1
InChIKeyWTTWWVNKKHTUMF-IIEHFVSJSA-N
MW995.55 g/mol
LogP14.19
Rot. Bonds18

About tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate

tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate (PubChem CID 139170852) has the molecular formula C48H63B2F8FeN9 and a molecular weight of 995.55 g/mol. Its IUPAC name is tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Nametris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
PubChem CID139170852
Molecular FormulaC48H63B2F8FeN9
Molecular Weight995.55 g/mol
Exact Mass995.46
IUPAC Nametris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
SMILESCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/3C16H21N3.2BF4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;;;/q;;;2*-1;+2/b3*18-13+;;;/t3*14-;;;/m000.../s1
InChIKeyWTTWWVNKKHTUMF-IIEHFVSJSA-N
XLogP14.19
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.55
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-[[(2S)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]imidazole
CID 97254329
1-Benzyl-3-methylimidazolium hexafluoroborate
CID 129864618
5,15-Bis(4-fluorophenyl)-10,20-bis(1-methylimidazol-2-yl)porphyrin
CID 67022164
1-Benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium
CID 157170175
1-Benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-2,3-dimethylimidazol-3-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium
CID 159389262
bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)
CID 139039577
1,1',2,2'-Tetramethyl-3,3'-(p-phenylenedimethylene)diimidazol-1-ium bis(tetrafluoridoborate)
CID 139077124
rac-(OC-6-33)-Bis[2-(N-benzyliminomethyl-kappaN)-1H-imidazol-1-ido-kappaN^1^]bis(ethylamido)titanium(IV)
CID 139080998
CID 139100541
CID 139100541
Bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate
CID 139124743
Bis(1,3-dimethyl-2-phenylimidazol-1-ium) ditetrafluoroborate
CID 139124745
Disilver;bis(1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);ditetrafluoroborate
CID 139129859

Frequently Asked Questions

What is the IUPAC name of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate?
The IUPAC name of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate (CID 139170852) is tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate.
What is the SMILES notation for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate?
The canonical SMILES for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate is CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate?
The InChIKey is WTTWWVNKKHTUMF-IIEHFVSJSA-N. The full InChI is InChI=1S/3C16H21N3.2BF4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;;;/q;;;2*-1;+2/b3*18-13+;;;/t3*14-;;;/m000.../s1.
What are the key properties of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate?
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate has a molecular weight of 995.55 g/mol, XLogP of 14.19, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139170852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).