pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide

C136H186BBrClF7IN10O3S+ — CID 157141413

About pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide

pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide (PubChem CID 157141413) has the molecular formula C136H186BBrClF7IN10O3S+ and a molecular weight of 2427.18 g/mol. Its IUPAC name is pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide.

Molecular Properties

• Compound Name: pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide
• PubChem CID: 157141413
• Molecular Formula: C136H186BBrClF7IN10O3S+
• Molecular Weight: 2427.18 g/mol
• Exact Mass: 2424.23
• IUPAC Name: pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.FB(F)F.O=S(=O)(O)C(F)(F)F.[Br-].[Cl-].[F-].[I-]
• InChI: InChI=1S/5C27H37N2.CHF3O3S.BF3.BrH.ClH.FH.HI/c5*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)8(5,6)7;2-1(3)4;;;;/h5*9-21H,1-8H3;(H,5,6,7);;4*1H/q5*+1;;;;;;/p-4
• InChIKey: CTFSAPBYWMDXQY-UHFFFAOYSA-J
• XLogP: 25.53
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2427.18
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide?

The IUPAC name of pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide (CID 157141413) is pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide.

What is the SMILES notation for pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide?

The canonical SMILES for pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.FB(F)F.O=S(=O)(O)C(F)(F)F.[Br-].[Cl-].[F-].[I-].

What is the InChIKey of pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide?

The InChIKey is CTFSAPBYWMDXQY-UHFFFAOYSA-J. The full InChI is InChI=1S/5C27H37N2.CHF3O3S.BF3.BrH.ClH.FH.HI/c5*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)8(5,6)7;2-1(3)4;;;;/h5*9-21H,1-8H3;(H,5,6,7);;4*1H/q5*+1;;;;;;/p-4.

What are the key properties of pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide?

pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide has a molecular weight of 2427.18 g/mol, XLogP of 25.53, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);trifluoroborane;trifluoromethanesulfonic acid;bromide;chloride;fluoride;iodide is sourced from PubChem (CID 157141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).