1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H25BF24 — CID 18783224

About 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 18783224) has the molecular formula C46H25BF24 and a molecular weight of 1044.47 g/mol. Its IUPAC name is 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 18783224
• Molecular Formula: C46H25BF24
• Molecular Weight: 1044.47 g/mol
• Exact Mass: 1044.17
• IUPAC Name: 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C[C+](c1ccccc1)c1ccccc1.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.C14H13/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;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h1-12H;2-11H,1H3/q-1;+1
• InChIKey: SIDJTESRRBCBMN-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.47
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 18783224) is 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

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

The canonical SMILES for 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C[C+](c1ccccc1)c1ccccc1.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 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is SIDJTESRRBCBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H13/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;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h1-12H;2-11H,1H3/q-1;+1.

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

1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1044.47 g/mol, XLogP of 14.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 18783224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).