9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole

C30H26BNO3 — CID 168770607

About 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole

9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole (PubChem CID 168770607) has the molecular formula C30H26BNO3 and a molecular weight of 464.38 g/mol. Its IUPAC name is 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole
• PubChem CID: 168770607
• Molecular Formula: C30H26BNO3
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.23
• IUPAC Name: 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1cc(B2OC(C)(C)C(C)(C)O2)c2oc3c([2H])c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c3c2c1[2H]
• InChI: InChI=1S/C30H26BNO3/c1-29(2)30(3,4)35-31(34-29)24-13-9-12-22-23-18-19(16-17-27(23)33-28(22)24)32-25-14-7-5-10-20(25)21-11-6-8-15-26(21)32/h5-18H,1-4H3/i9D,12D,16D,17D,18D
• InChIKey: FIWLEYAXPLVURI-ATWSGCNWSA-N
• XLogP: 6.98
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	6.98
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 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole (CID 168770607) is 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole?

The canonical SMILES for 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole is [2H]c1cc(B2OC(C)(C)C(C)(C)O2)c2oc3c([2H])c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c3c2c1[2H].

What is the InChIKey of 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole?

The InChIKey is FIWLEYAXPLVURI-ATWSGCNWSA-N. The full InChI is InChI=1S/C30H26BNO3/c1-29(2)30(3,4)35-31(34-29)24-13-9-12-22-23-18-19(16-17-27(23)33-28(22)24)32-25-14-7-5-10-20(25)21-11-6-8-15-26(21)32/h5-18H,1-4H3/i9D,12D,16D,17D,18D.

What are the key properties of 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole?

9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole has a molecular weight of 464.38 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1,3,4,8,9-pentadeuterio-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 168770607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).