bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C106H82B4F48N6 — CID 139114575

About bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139114575) has the molecular formula C106H82B4F48N6 and a molecular weight of 2395.02 g/mol. Its IUPAC name is bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

• Compound Name: bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• PubChem CID: 139114575
• Molecular Formula: C106H82B4F48N6
• Molecular Weight: 2395.02 g/mol
• Exact Mass: 2394.62
• IUPAC Name: bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• SMILES: Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[BH2-][NH3+])c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[BH2-][NH3+])c(C)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C32H12BF24.2C21H29BN3/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-13-9-15(3)19(16(4)10-13)24-7-8-25(21(24)22-23)20-17(5)11-14(2)12-18(20)6/h2*1-12H;2*7-12H,22H2,1-6,23H3/q2*-1;2*+1
• InChIKey: LQJKBBPZUXFBRY-UHFFFAOYSA-N
• XLogP: 25.54
• TPSA: 72.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2395.02
LogP ≤ 5	25.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The IUPAC name of bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139114575) is bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

What is the SMILES notation for bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The canonical SMILES for bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[BH2-][NH3+])c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2[BH2-][NH3+])c(C)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The InChIKey is LQJKBBPZUXFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.2C21H29BN3/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-13-9-15(3)19(16(4)10-13)24-7-8-25(21(24)22-23)20-17(5)11-14(2)12-18(20)6/h2*1-12H;2*7-12H,22H2,1-6,23H3/q2*-1;2*+1.

What are the key properties of bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2395.02 g/mol, XLogP of 25.54, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(azaniumyl-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139114575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).