hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium

C44H43BF9N — CID 87203290

About hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium

hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium (PubChem CID 87203290) has the molecular formula C44H43BF9N and a molecular weight of 767.63 g/mol. Its IUPAC name is hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium.

Molecular Properties

• Compound Name: hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium
• PubChem CID: 87203290
• Molecular Formula: C44H43BF9N
• Molecular Weight: 767.63 g/mol
• Exact Mass: 767.33
• IUPAC Name: hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium
• SMILES: C/C(=C/C=C/c1ccccc1)c1ccccc1[NH3+].CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25BF9.C17H17N/c1-2-3-4-5-15-28(22-12-6-9-19(16-22)25(29,30)31,23-13-7-10-20(17-23)26(32,33)34)24-14-8-11-21(18-24)27(35,36)37;1-14(16-12-5-6-13-17(16)18)8-7-11-15-9-3-2-4-10-15/h6-14,16-18H,2-5,15H2,1H3;2-13H,18H2,1H3/q-1;/p+1/b;11-7+,14-8-
• InChIKey: YUQRPSWUZDKSDQ-CSBWGKMUSA-O
• XLogP: 11.47
• TPSA: 27.64 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.63
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium?

The IUPAC name of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium (CID 87203290) is hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium.

What is the SMILES notation for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium?

The canonical SMILES for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium is C/C(=C/C=C/c1ccccc1)c1ccccc1[NH3+].CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium?

The InChIKey is YUQRPSWUZDKSDQ-CSBWGKMUSA-O. The full InChI is InChI=1S/C27H25BF9.C17H17N/c1-2-3-4-5-15-28(22-12-6-9-19(16-22)25(29,30)31,23-13-7-10-20(17-23)26(32,33)34)24-14-8-11-21(18-24)27(35,36)37;1-14(16-12-5-6-13-17(16)18)8-7-11-15-9-3-2-4-10-15/h6-14,16-18H,2-5,15H2,1H3;2-13H,18H2,1H3/q-1;/p+1/b;11-7+,14-8-.

What are the key properties of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium?

hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium has a molecular weight of 767.63 g/mol, XLogP of 11.47, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium is sourced from PubChem (CID 87203290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).