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

C45H36BF15N2 — CID 139149824

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

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139149824) has the molecular formula C45H36BF15N2 and a molecular weight of 900.58 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-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-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139149824
• Molecular Formula: C45H36BF15N2
• Molecular Weight: 900.58 g/mol
• Exact Mass: 900.27
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-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[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C45H36BF15N2/c1-17(2)21-11-9-12-22(18(3)4)43(21)62-15-16-63(44-23(19(5)6)13-10-14-24(44)20(7)8)45(62)46(25-28(47)34(53)40(59)35(54)29(25)48,26-30(49)36(55)41(60)37(56)31(26)50)27-32(51)38(57)42(61)39(58)33(27)52/h9-20H,1-8H3
• InChIKey: UAOYEJYYWRQSBO-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.58
LogP ≤ 5	10.71
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-2-yl]-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-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139149824) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-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-2-yl]-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-2-yl]-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[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is UAOYEJYYWRQSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BF15N2/c1-17(2)21-11-9-12-22(18(3)4)43(21)62-15-16-63(44-23(19(5)6)13-10-14-24(44)20(7)8)45(62)46(25-28(47)34(53)40(59)35(54)29(25)48,26-30(49)36(55)41(60)37(56)31(26)50)27-32(51)38(57)42(61)39(58)33(27)52/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]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 900.58 g/mol, XLogP of 10.71, 10 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]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139149824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).