2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole

C29H24BNO3S — CID 170776594

About 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole

2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 170776594) has the molecular formula C29H24BNO3S and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole
• PubChem CID: 170776594
• Molecular Formula: C29H24BNO3S
• Molecular Weight: 477.39 g/mol
• Exact Mass: 477.16
• IUPAC Name: 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole
• SMILES: CC1(C)OB(c2ccc3c(c2)oc2cc4nc(-c5ccc6ccccc6c5)sc4cc23)OC1(C)C
• InChI: InChI=1S/C29H24BNO3S/c1-28(2)29(3,4)34-30(33-28)20-11-12-21-22-15-26-23(16-25(22)32-24(21)14-20)31-27(35-26)19-10-9-17-7-5-6-8-18(17)13-19/h5-16H,1-4H3
• InChIKey: YPVDMTWFASROKJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.39
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole?

The IUPAC name of 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 170776594) is 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole.

What is the SMILES notation for 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole?

The canonical SMILES for 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole is CC1(C)OB(c2ccc3c(c2)oc2cc4nc(-c5ccc6ccccc6c5)sc4cc23)OC1(C)C.

What is the InChIKey of 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole?

The InChIKey is YPVDMTWFASROKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BNO3S/c1-28(2)29(3,4)34-30(33-28)20-11-12-21-22-15-26-23(16-25(22)32-24(21)14-20)31-27(35-26)19-10-9-17-7-5-6-8-18(17)13-19/h5-16H,1-4H3.

What are the key properties of 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole?

2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole has a molecular weight of 477.39 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 170776594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).