2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C64H56BF24N — CID 139740229

About 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740229) has the molecular formula C64H56BF24N and a molecular weight of 1305.92 g/mol. Its IUPAC name is 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139740229
• Molecular Formula: C64H56BF24N
• Molecular Weight: 1305.92 g/mol
• Exact Mass: 1305.41
• IUPAC Name: 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCCCCC1CCC(c2c3ccccc3cc[n+]2Cc2ccccc2)CC1.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
• InChI: InChI=1S/C32H12BF24.C32H44N/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;1-2-3-4-5-6-7-8-10-15-27-20-22-30(23-21-27)32-31-19-14-13-18-29(31)24-25-33(32)26-28-16-11-9-12-17-28/h1-12H;9,11-14,16-19,24-25,27,30H,2-8,10,15,20-23,26H2,1H3/q-1;+1
• InChIKey: NPWYVGVZJFDKGC-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 3.88 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.92
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740229) is 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCC1CCC(c2c3ccccc3cc[n+]2Cc2ccccc2)CC1.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 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NPWYVGVZJFDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C32H44N/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;1-2-3-4-5-6-7-8-10-15-27-20-22-30(23-21-27)32-31-19-14-13-18-29(31)24-25-33(32)26-28-16-11-9-12-17-28/h1-12H;9,11-14,16-19,24-25,27,30H,2-8,10,15,20-23,26H2,1H3/q-1;+1.

What are the key properties of 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1305.92 g/mol, XLogP of 20.19, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).