10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]

C41H34BNO2 — CID 142293560

About 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]

10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] (PubChem CID 142293560) has the molecular formula C41H34BNO2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene].

Molecular Properties

• Compound Name: 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
• PubChem CID: 142293560
• Molecular Formula: C41H34BNO2
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.27
• IUPAC Name: 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
• SMILES: CC1(C)OB(c2ccc3c(c2)-c2cc4ccccc4cc2C32c3ccccc3N(c3ccccc3)c3ccccc32)OC1(C)C
• InChI: InChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-33-32(26-29)31-24-27-14-8-9-15-28(27)25-36(31)41(33)34-18-10-12-20-37(34)43(30-16-6-5-7-17-30)38-21-13-11-19-35(38)41/h5-26H,1-4H3
• InChIKey: CENYLFMMXRIZBM-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	9.29
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 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?

The IUPAC name of 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] (CID 142293560) is 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene].

What is the SMILES notation for 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?

The canonical SMILES for 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] is CC1(C)OB(c2ccc3c(c2)-c2cc4ccccc4cc2C32c3ccccc3N(c3ccccc3)c3ccccc32)OC1(C)C.

What is the InChIKey of 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?

The InChIKey is CENYLFMMXRIZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-33-32(26-29)31-24-27-14-8-9-15-28(27)25-36(31)41(33)34-18-10-12-20-37(34)43(30-16-6-5-7-17-30)38-21-13-11-19-35(38)41/h5-26H,1-4H3.

What are the key properties of 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]?

10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] has a molecular weight of 583.54 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene] is sourced from PubChem (CID 142293560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).