cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C50H33BF24N2O2 — CID 139738521

About cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738521) has the molecular formula C50H33BF24N2O2 and a molecular weight of 1160.59 g/mol. Its IUPAC name is cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139738521
• Molecular Formula: C50H33BF24N2O2
• Molecular Weight: 1160.59 g/mol
• Exact Mass: 1160.23
• IUPAC Name: cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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.O=C(OC1CCCCC1)c1c[n+](Cc2ccccc2)ccn1
• InChI: InChI=1S/C32H12BF24.C18H21N2O2/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;21-18(22-16-9-5-2-6-10-16)17-14-20(12-11-19-17)13-15-7-3-1-4-8-15/h1-12H;1,3-4,7-8,11-12,14,16H,2,5-6,9-10,13H2/q-1;+1
• InChIKey: NFEHZZLVVVKUPQ-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 43.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.59
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738521) is cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;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.O=C(OC1CCCCC1)c1c[n+](Cc2ccccc2)ccn1.

What is the InChIKey of cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NFEHZZLVVVKUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H21N2O2/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;21-18(22-16-9-5-2-6-10-16)17-14-20(12-11-19-17)13-15-7-3-1-4-8-15/h1-12H;1,3-4,7-8,11-12,14,16H,2,5-6,9-10,13H2/q-1;+1.

What are the key properties of cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1160.59 g/mol, XLogP of 14.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).