2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C63H34BF24NO — CID 139740432

About 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740432) has the molecular formula C63H34BF24NO and a molecular weight of 1287.73 g/mol. Its IUPAC name is 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139740432
• Molecular Formula: C63H34BF24NO
• Molecular Weight: 1287.73 g/mol
• Exact Mass: 1287.24
• IUPAC Name: 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;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[n+]1ccc2ccccc2c1-c1c2ccccc2cc2ccccc12)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C31H22NO/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;33-29(23-11-2-1-3-12-23)21-32-19-18-22-10-4-9-17-28(22)31(32)30-26-15-7-5-13-24(26)20-25-14-6-8-16-27(25)30/h1-12H;1-20H,21H2/q-1;+1
• InChIKey: XDIMVNQFLRFHLF-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.73
LogP ≤ 5	18.20
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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740432) is 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;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[n+]1ccc2ccccc2c1-c1c2ccccc2cc2ccccc12)c1ccccc1.

What is the InChIKey of 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is XDIMVNQFLRFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C31H22NO/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;33-29(23-11-2-1-3-12-23)21-32-19-18-22-10-4-9-17-28(22)31(32)30-26-15-7-5-13-24(26)20-25-14-6-8-16-27(25)30/h1-12H;1-20H,21H2/q-1;+1.

What are the key properties of 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1287.73 g/mol, XLogP of 18.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).