2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H32BFO2 — CID 166448787

About 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166448787) has the molecular formula C27H32BFO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 166448787
• Molecular Formula: C27H32BFO2
• Molecular Weight: 418.36 g/mol
• Exact Mass: 418.25
• IUPAC Name: 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C/C(B1OC(C)(C)C(C)(C)O1)=C(/C/C(F)=C/C(C)=C/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H32BFO2/c1-20(17-22-13-9-7-10-14-22)18-24(29)19-25(23-15-11-8-12-16-23)21(2)28-30-26(3,4)27(5,6)31-28/h7-18H,19H2,1-6H3/b20-17+,24-18-,25-21+
• InChIKey: ZEGLXGIXGQNVOD-OWKQSANHSA-N
• XLogP: 7.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.36
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166448787) is 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C(B1OC(C)(C)C(C)(C)O1)=C(/C/C(F)=C/C(C)=C/c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZEGLXGIXGQNVOD-OWKQSANHSA-N. The full InChI is InChI=1S/C27H32BFO2/c1-20(17-22-13-9-7-10-14-22)18-24(29)19-25(23-15-11-8-12-16-23)21(2)28-30-26(3,4)27(5,6)31-28/h7-18H,19H2,1-6H3/b20-17+,24-18-,25-21+.

What are the key properties of 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 418.36 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z,7E)-5-fluoro-7-methyl-3,8-diphenylocta-2,5,7-trien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166448787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).