[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide

C27H36BClF2N2 — CID 139045303

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](F)(F)Cl
InChIInChI=1S/C27H36BClF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)32-15-16-33(27(32)28(29,30)31)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
InChIKeyBQQGIEZYVYMTJL-UHFFFAOYSA-N
MW472.86 g/mol
LogP7.57
Rot. Bonds7

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide (PubChem CID 139045303) has the molecular formula C27H36BClF2N2 and a molecular weight of 472.86 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide
PubChem CID139045303
Molecular FormulaC27H36BClF2N2
Molecular Weight472.86 g/mol
Exact Mass472.26
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](F)(F)Cl
InChIInChI=1S/C27H36BClF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)32-15-16-33(27(32)28(29,30)31)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
InChIKeyBQQGIEZYVYMTJL-UHFFFAOYSA-N
XLogP7.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trim
CID 1359
4,4'-Di(1H-imidazol-1-yl)-1,1'-biphenyl
CID 57393199
1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
1-(4-Phenylphenyl)imidazole
CID 677923
1H-Imidazole, 1-(2-(1-methylethyl)phenyl)-
CID 3015221
1-(2,6-Diisopropyl-phenyl)-3-(1-dodecyl-1H-imidazol-4-yl)-urea
CID 10575716
1-Methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide
CID 46185136
1-Biphenyl-3-ylmethyl-1H-imidazole
CID 53324450
Glutaminyl Cyclase Inhibitor 2
CID 134691748
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1,3-Bis(2,4,6-trimethylphenyl)imidazolium chloride
CID 2734211
1-Ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]-2,3-dihydro-1H-indole
CID 10087422

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide (CID 139045303) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[B-](F)(F)Cl.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide?
The InChIKey is BQQGIEZYVYMTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BClF2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)32-15-16-33(27(32)28(29,30)31)26-23(19(5)6)13-10-14-24(26)20(7)8/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]-chloro-difluoroboranuide?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-chloro-difluoroboranuide has a molecular weight of 472.86 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 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]-chloro-difluoroboranuide is sourced from PubChem (CID 139045303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).