4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane

C29H29BO3 — CID 174046439

About 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 174046439) has the molecular formula C29H29BO3 and a molecular weight of 436.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 174046439
• Molecular Formula: C29H29BO3
• Molecular Weight: 436.36 g/mol
• Exact Mass: 436.22
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane
• SMILES: C=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1oc2c(ccc3ccccc32)c1/C=C\C
• InChI: InChI=1S/C29H29BO3/c1-7-10-24-25-18-15-21-11-8-9-12-23(21)27(25)31-26(24)19(2)20-13-16-22(17-14-20)30-32-28(3,4)29(5,6)33-30/h7-18H,2H2,1,3-6H3/b10-7-
• InChIKey: FPVSJHBDXOSTBQ-YFHOEESVSA-N
• XLogP: 6.98
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane (CID 174046439) is 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane is C=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1oc2c(ccc3ccccc32)c1/C=C\C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is FPVSJHBDXOSTBQ-YFHOEESVSA-N. The full InChI is InChI=1S/C29H29BO3/c1-7-10-24-25-18-15-21-11-8-9-12-23(21)27(25)31-26(24)19(2)20-13-16-22(17-14-20)30-32-28(3,4)29(5,6)33-30/h7-18H,2H2,1,3-6H3/b10-7-.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 436.36 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[1-[3-[(Z)-prop-1-enyl]benzo[g][1]benzofuran-2-yl]ethenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174046439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).