1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H29BF24N2O — CID 139736695

About 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139736695) has the molecular formula C52H29BF24N2O and a molecular weight of 1164.58 g/mol. Its IUPAC name is 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139736695
• Molecular Formula: C52H29BF24N2O
• Molecular Weight: 1164.58 g/mol
• Exact Mass: 1164.20
• IUPAC Name: 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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(C=Cc1ccccc1)c1cncc[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C20H17N2O/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;23-20(12-11-17-7-3-1-4-8-17)19-15-21-13-14-22(19)16-18-9-5-2-6-10-18/h1-12H;1-15H,16H2/q-1;+1
• InChIKey: QNSZPVLYAWTTKE-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 33.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.58
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139736695) is 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;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(C=Cc1ccccc1)c1cncc[n+]1Cc1ccccc1.

What is the InChIKey of 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is QNSZPVLYAWTTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H17N2O/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;23-20(12-11-17-7-3-1-4-8-17)19-15-21-13-14-22(19)16-18-9-5-2-6-10-18/h1-12H;1-15H,16H2/q-1;+1.

What are the key properties of 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1164.58 g/mol, XLogP of 14.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrazin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139736695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).