1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H36BF24N — CID 139741399

IUPAC1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1ccc2c(c1)ccc[n+]2Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H12BF24.C22H24N/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;1-2-7-19(8-3-1)20-14-12-18(13-15-20)17-23-16-6-10-21-9-4-5-11-22(21)23/h1-12H;4-6,9-16,19H,1-3,7-8,17H2/q-1;+1
InChIKeyRLUQXURXWSYSCK-UHFFFAOYSA-N
MW1165.65 g/mol
LogP16.44
Rot. Bonds7

About 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741399) has the molecular formula C54H36BF24N and a molecular weight of 1165.65 g/mol. Its IUPAC name is 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139741399
Molecular FormulaC54H36BF24N
Molecular Weight1165.65 g/mol
Exact Mass1165.26
IUPAC Name1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1ccc2c(c1)ccc[n+]2Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H12BF24.C22H24N/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;1-2-7-19(8-3-1)20-14-12-18(13-15-20)17-23-16-6-10-21-9-4-5-11-22(21)23/h1-12H;4-6,9-16,19H,1-3,7-8,17H2/q-1;+1
InChIKeyRLUQXURXWSYSCK-UHFFFAOYSA-N
XLogP16.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.65
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741399) is 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.c1ccc2c(c1)ccc[n+]2Cc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is RLUQXURXWSYSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H24N/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;1-2-7-19(8-3-1)20-14-12-18(13-15-20)17-23-16-6-10-21-9-4-5-11-22(21)23/h1-12H;4-6,9-16,19H,1-3,7-8,17H2/q-1;+1.
What are the key properties of 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1165.65 g/mol, XLogP of 16.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclohexylphenyl)methyl]quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).