2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C64H34BF24NO — CID 139739197

About 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739197) has the molecular formula C64H34BF24NO and a molecular weight of 1299.75 g/mol. Its IUPAC name is 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139739197
• Molecular Formula: C64H34BF24NO
• Molecular Weight: 1299.75 g/mol
• Exact Mass: 1299.24
• IUPAC Name: 2-benzyl-1-pyren-1-yloxyisoquinolin-2-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.c1ccc(C[n+]2ccc3ccccc3c2Oc2ccc3ccc4cccc5ccc2c3c45)cc1
• InChI: InChI=1S/C32H12BF24.C32H22NO/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;1-2-7-22(8-3-1)21-33-20-19-23-9-4-5-12-27(23)32(33)34-29-18-16-26-14-13-24-10-6-11-25-15-17-28(29)31(26)30(24)25/h1-12H;1-20H,21H2/q-1;+1
• InChIKey: BIRFZXNFVFOCCV-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.75
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739197) is 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 2-benzyl-1-pyren-1-yloxyisoquinolin-2-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.c1ccc(C[n+]2ccc3ccccc3c2Oc2ccc3ccc4cccc5ccc2c3c45)cc1.

What is the InChIKey of 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is BIRFZXNFVFOCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C32H22NO/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;1-2-7-22(8-3-1)21-33-20-19-23-9-4-5-12-27(23)32(33)34-29-18-16-26-14-13-24-10-6-11-25-15-17-28(29)31(26)30(24)25/h1-12H;1-20H,21H2/q-1;+1.

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

2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1299.75 g/mol, XLogP of 19.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-pyren-1-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).