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

C59H49BF24N2 — CID 139177680

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(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
InChIInChI=1S/C32H12BF24.C27H37N2/c34-25(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;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/h1-12H;9-21H,1-8H3/q-1;+1
InChIKeyCWCSZOOVZUWKIG-UHFFFAOYSA-N
MW1252.82 g/mol
LogP18.46
Rot. Bonds10

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

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139177680) has the molecular formula C59H49BF24N2 and a molecular weight of 1252.82 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139177680
Molecular FormulaC59H49BF24N2
Molecular Weight1252.82 g/mol
Exact Mass1252.36
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(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
InChIInChI=1S/C32H12BF24.C27H37N2/c34-25(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;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/h1-12H;9-21H,1-8H3/q-1;+1
InChIKeyCWCSZOOVZUWKIG-UHFFFAOYSA-N
XLogP18.46
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.82
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139177680) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(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.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CWCSZOOVZUWKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C27H37N2/c34-25(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;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/h1-12H;9-21H,1-8H3/q-1;+1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1252.82 g/mol, XLogP of 18.46, 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;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139177680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).