[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide

C28H36BCl2F3N2O3S — CID 139109589

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](Cl)(Cl)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H36BCl2F3N2O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)35-15-16-36(26-23(19(5)6)13-10-14-24(26)20(7)8)27(35)29(30,31)39-40(37,38)28(32,33)34/h9-20H,1-8H3
InChIKeyFBZQNNATVXCIAO-UHFFFAOYSA-N
MW619.39 g/mol
LogP7.74
Rot. Bonds9

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide (PubChem CID 139109589) has the molecular formula C28H36BCl2F3N2O3S and a molecular weight of 619.39 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide
PubChem CID139109589
Molecular FormulaC28H36BCl2F3N2O3S
Molecular Weight619.39 g/mol
Exact Mass618.19
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](Cl)(Cl)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H36BCl2F3N2O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)35-15-16-36(26-23(19(5)6)13-10-14-24(26)20(7)8)27(35)29(30,31)39-40(37,38)28(32,33)34/h9-20H,1-8H3
InChIKeyFBZQNNATVXCIAO-UHFFFAOYSA-N
XLogP7.74
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.39
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
US9725436, Entry 11
CID 121481900
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1,3-Bis(2,4,6-trimethylphenyl)imidazolium chloride
CID 2734211
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride
CID 71463958
AlkylFluor(TM)
CID 124203184
1,3-Bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 2734212
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride
CID 92132781
1,3-Bis(2,6-diisopropylphenyl)imidazol-1-ium
CID 2734914
2-Chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
CID 71463959
1,3-Bis(2,6-diisopropylphenyl)-2-fluoro-1H-imidazol-3-ium
CID 124203185

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide (CID 139109589) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](Cl)(Cl)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide?
The InChIKey is FBZQNNATVXCIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BCl2F3N2O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)35-15-16-36(26-23(19(5)6)13-10-14-24(26)20(7)8)27(35)29(30,31)39-40(37,38)28(32,33)34/h9-20H,1-8H3.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide has a molecular weight of 619.39 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide is sourced from PubChem (CID 139109589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).