9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

C40H42BNO2 — CID 171574347

About 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (PubChem CID 171574347) has the molecular formula C40H42BNO2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
• PubChem CID: 171574347
• Molecular Formula: C40H42BNO2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.33
• IUPAC Name: 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole
• SMILES: CC1(C)OB(c2ccc(C34CC5CC(CC(C5)C3)C4)c(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)OC1(C)C
• InChI: InChI=1S/C40H42BNO2/c1-38(2)39(3,4)44-41(43-38)29-17-18-34(40-23-26-19-27(24-40)21-28(20-26)25-40)33(22-29)32-13-7-10-16-37(32)42-35-14-8-5-11-30(35)31-12-6-9-15-36(31)42/h5-18,22,26-28H,19-21,23-25H2,1-4H3
• InChIKey: MZYVZQPKJQTSQU-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	9.22
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 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The IUPAC name of 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole (CID 171574347) is 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is CC1(C)OB(c2ccc(C34CC5CC(CC(C5)C3)C4)c(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)OC1(C)C.

What is the InChIKey of 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

The InChIKey is MZYVZQPKJQTSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42BNO2/c1-38(2)39(3,4)44-41(43-38)29-17-18-34(40-23-26-19-27(24-40)21-28(20-26)25-40)33(22-29)32-13-7-10-16-37(32)42-35-14-8-5-11-30(35)31-12-6-9-15-36(31)42/h5-18,22,26-28H,19-21,23-25H2,1-4H3.

What are the key properties of 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole?

9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole has a molecular weight of 579.59 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(1-adamantyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 171574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).