bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)

C56H76B2F6N4O10S2 — CID 139100640

About bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate) (PubChem CID 139100640) has the molecular formula C56H76B2F6N4O10S2 and a molecular weight of 1164.99 g/mol. Its IUPAC name is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)
• PubChem CID: 139100640
• Molecular Formula: C56H76B2F6N4O10S2
• Molecular Weight: 1164.99 g/mol
• Exact Mass: 1164.51
• IUPAC Name: bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1B(O)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1B(O)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C27H38BN2O2.2CHF3O3S/c2*1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8;2*2-1(3,4)8(5,6)7/h2*9-20,31-32H,1-8H3;2*(H,5,6,7)/q2*+1;;/p-2
• InChIKey: BLTAQQNBFHJCSW-UHFFFAOYSA-L
• XLogP: 9.96
• TPSA: 212.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.99
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)?

The IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate) (CID 139100640) is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate).

What is the SMILES notation for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)?

The canonical SMILES for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate) is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1B(O)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1B(O)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)?

The InChIKey is BLTAQQNBFHJCSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H38BN2O2.2CHF3O3S/c2*1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8;2*2-1(3,4)8(5,6)7/h2*9-20,31-32H,1-8H3;2*(H,5,6,7)/q2*+1;;/p-2.

What are the key properties of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)?

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate) has a molecular weight of 1164.99 g/mol, XLogP of 9.96, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139100640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).