octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)

C88H104B4F4N16O8 — CID 173104343

IUPACoctakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
SMILESC[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C11H13N2.4BFO2/c8*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4/h8*2-8,10H,9H2,1H3;;;;/q8*+1;4*-2
InChIKeyOEBBLWPMOBXAOD-UHFFFAOYSA-N
MW1633.14 g/mol
LogP1.53
Rot. Bonds16

About octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)

octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) (PubChem CID 173104343) has the molecular formula C88H104B4F4N16O8 and a molecular weight of 1633.14 g/mol. Its IUPAC name is octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane).

Molecular Properties

Compound Nameoctakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
PubChem CID173104343
Molecular FormulaC88H104B4F4N16O8
Molecular Weight1633.14 g/mol
Exact Mass1632.85
IUPAC Nameoctakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
SMILESC[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C11H13N2.4BFO2/c8*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4/h8*2-8,10H,9H2,1H3;;;;/q8*+1;4*-2
InChIKeyOEBBLWPMOBXAOD-UHFFFAOYSA-N
XLogP1.53
TPSA254.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001633.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
CID 11461285
1-benzyl-3-methylimidazol-3-ium chloride
CID 10560335
1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
1-benzyl-3-methylimidazol-3-ium;methyl sulfate
CID 87443435
1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
CID 21040655
1-[(4-iodophenyl)methyl]-3-methylimidazol-3-ium
CID 101485054
1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
CID 11585884
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
CID 88868802
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
CID 139211386
1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide
CID 139081381

Frequently Asked Questions

What is the IUPAC name of octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The IUPAC name of octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) (CID 173104343) is octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane).
What is the SMILES notation for octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The canonical SMILES for octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) is C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The InChIKey is OEBBLWPMOBXAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/8C11H13N2.4BFO2/c8*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4/h8*2-8,10H,9H2,1H3;;;;/q8*+1;4*-2.
What are the key properties of octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) has a molecular weight of 1633.14 g/mol, XLogP of 1.53, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) is sourced from PubChem (CID 173104343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).