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

C48H26BF24N — CID 139730804

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

1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730804) has the molecular formula C48H26BF24N and a molecular weight of 1083.51 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139730804
• Molecular Formula: C48H26BF24N
• Molecular Weight: 1083.51 g/mol
• Exact Mass: 1083.18
• IUPAC Name: 1-(naphthalen-1-ylmethyl)pyridin-1-ium;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.c1cc[n+](Cc2cccc3ccccc23)cc1
• InChI: InChI=1S/C32H12BF24.C16H14N/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;1-4-11-17(12-5-1)13-15-9-6-8-14-7-2-3-10-16(14)15/h1-12H;1-12H,13H2/q-1;+1
• InChIKey: HSXKRZPJJKKTGX-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.51
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730804) is 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 1-(naphthalen-1-ylmethyl)pyridin-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.c1cc[n+](Cc2cccc3ccccc23)cc1.

What is the InChIKey of 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is HSXKRZPJJKKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H14N/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;1-4-11-17(12-5-1)13-15-9-6-8-14-7-2-3-10-16(14)15/h1-12H;1-12H,13H2/q-1;+1.

What are the key properties of 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1083.51 g/mol, XLogP of 14.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).