[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide

C34H38BF13N6 — CID 139040215

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide (PubChem CID 139040215) has the molecular formula C34H38BF13N6 and a molecular weight of 788.51 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide.

Molecular Properties

• Compound Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide
• PubChem CID: 139040215
• Molecular Formula: C34H38BF13N6
• Molecular Weight: 788.51 g/mol
• Exact Mass: 788.30
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]n1nnnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H38BF13N6/c1-17(2)21-11-9-12-22(18(3)4)25(21)52-15-16-53(26-23(19(5)6)13-10-14-24(26)20(7)8)28(52)35-54-27(49-50-51-54)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)48/h9-20H,35H2,1-8H3
• InChIKey: UPEMVMQXWFXGST-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 52.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.51
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide?

The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide (CID 139040215) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide.

What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide?

The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]n1nnnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide?

The InChIKey is UPEMVMQXWFXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BF13N6/c1-17(2)21-11-9-12-22(18(3)4)25(21)52-15-16-53(26-23(19(5)6)13-10-14-24(26)20(7)8)28(52)35-54-27(49-50-51-54)29(36,37)30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)48/h9-20H,35H2,1-8H3.

What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide?

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide has a molecular weight of 788.51 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)tetrazol-1-yl]boranuide is sourced from PubChem (CID 139040215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).