1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C45H37BClF15N2 — CID 139182680

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139182680) has the molecular formula C45H37BClF15N2 and a molecular weight of 937.04 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139182680
• Molecular Formula: C45H37BClF15N2
• Molecular Weight: 937.04 g/mol
• Exact Mass: 936.25
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.Fc1c(F)c(F)c([B-](Cl)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C27H37N2.C18BClF15/c1-18(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;20-19(1-4(21)10(27)16(33)11(28)5(1)22,2-6(23)12(29)17(34)13(30)7(2)24)3-8(25)14(31)18(35)15(32)9(3)26/h9-21H,1-8H3;/q+1;-1
• InChIKey: UBBHCJJBKDNGQZ-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.04
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139182680) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.Fc1c(F)c(F)c([B-](Cl)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

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

The InChIKey is UBBHCJJBKDNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2.C18BClF15/c1-18(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;20-19(1-4(21)10(27)16(33)11(28)5(1)22,2-6(23)12(29)17(34)13(30)7(2)24)3-8(25)14(31)18(35)15(32)9(3)26/h9-21H,1-8H3;/q+1;-1.

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

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 937.04 g/mol, XLogP of 12.23, 9 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;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139182680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).