2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H27BO3 — CID 145243219

About 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 145243219) has the molecular formula C27H27BO3 and a molecular weight of 410.32 g/mol. Its IUPAC name is 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 145243219
• Molecular Formula: C27H27BO3
• Molecular Weight: 410.32 g/mol
• Exact Mass: 410.21
• IUPAC Name: 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=Cc1c(/C=C\C)c2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2c2ccccc12
• InChI: InChI=1S/C27H27BO3/c1-7-11-21-18(8-2)19-12-9-10-13-20(19)24-22-16-17(14-15-23(22)29-25(21)24)28-30-26(3,4)27(5,6)31-28/h7-16H,2H2,1,3-6H3/b11-7-
• InChIKey: RXUAZLQQAWPOIV-XFFZJAGNSA-N
• XLogP: 6.71
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.32
LogP ≤ 5	6.71
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 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 145243219) is 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=Cc1c(/C=C\C)c2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2c2ccccc12.

What is the InChIKey of 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is RXUAZLQQAWPOIV-XFFZJAGNSA-N. The full InChI is InChI=1S/C27H27BO3/c1-7-11-21-18(8-2)19-12-9-10-13-20(19)24-22-16-17(14-15-23(22)29-25(21)24)28-30-26(3,4)27(5,6)31-28/h7-16H,2H2,1,3-6H3/b11-7-.

What are the key properties of 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 410.32 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethenyl-6-[(Z)-prop-1-enyl]naphtho[2,1-b][1]benzofuran-10-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 145243219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).