5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole

C38H30BNO3 — CID 176755164

About 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole

5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole (PubChem CID 176755164) has the molecular formula C38H30BNO3 and a molecular weight of 559.47 g/mol. Its IUPAC name is 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole
• PubChem CID: 176755164
• Molecular Formula: C38H30BNO3
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.23
• IUPAC Name: 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)oc2c(-n4c5ccccc5c5cc6ccccc6cc54)c4ccccc4cc23)OC1(C)C
• InChI: InChI=1S/C38H30BNO3/c1-37(2)38(3,4)43-39(42-37)26-17-18-29-31-20-25-13-7-8-14-27(25)35(36(31)41-34(29)22-26)40-32-16-10-9-15-28(32)30-19-23-11-5-6-12-24(23)21-33(30)40/h5-22H,1-4H3
• InChIKey: WQGFDRGHXZKDKO-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole?

The IUPAC name of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole (CID 176755164) is 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole?

The canonical SMILES for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole is CC1(C)OB(c2ccc3c(c2)oc2c(-n4c5ccccc5c5cc6ccccc6cc54)c4ccccc4cc23)OC1(C)C.

What is the InChIKey of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole?

The InChIKey is WQGFDRGHXZKDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BNO3/c1-37(2)38(3,4)43-39(42-37)26-17-18-29-31-20-25-13-7-8-14-27(25)35(36(31)41-34(29)22-26)40-32-16-10-9-15-28(32)30-19-23-11-5-6-12-24(23)21-33(30)40/h5-22H,1-4H3.

What are the key properties of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole?

5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole has a molecular weight of 559.47 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole is sourced from PubChem (CID 176755164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).