1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H26BF24N — CID 139730789

IUPAC1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc(C[n+]2ccccc2)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.C13H14N/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;1-12-6-5-7-13(10-12)11-14-8-3-2-4-9-14/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyMSHLWZYDYGEEHL-UHFFFAOYSA-N
MW1047.47 g/mol
LogP13.55
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730789) has the molecular formula C45H26BF24N and a molecular weight of 1047.47 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730789
Molecular FormulaC45H26BF24N
Molecular Weight1047.47 g/mol
Exact Mass1047.18
IUPAC Name1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc(C[n+]2ccccc2)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.C13H14N/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;1-12-6-5-7-13(10-12)11-14-8-3-2-4-9-14/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyMSHLWZYDYGEEHL-UHFFFAOYSA-N
XLogP13.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.47
LogP ≤ 513.55
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-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730789) is 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cccc(C[n+]2ccccc2)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-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MSHLWZYDYGEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H14N/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;1-12-6-5-7-13(10-12)11-14-8-3-2-4-9-14/h1-12H;2-10H,11H2,1H3/q-1;+1.
What are the key properties of 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1047.47 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).