9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine

C33H34BNO2 — CID 164550724

About 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine

9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine (PubChem CID 164550724) has the molecular formula C33H34BNO2 and a molecular weight of 487.45 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine
• PubChem CID: 164550724
• Molecular Formula: C33H34BNO2
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.27
• IUPAC Name: 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2cc(B3OC(C)(C)C(C)(C)O3)c(Nc3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C33H34BNO2/c1-31(2)27-15-11-10-14-25(27)26-20-29(34-36-32(3,4)33(5,6)37-34)30(21-28(26)31)35-24-18-16-23(17-19-24)22-12-8-7-9-13-22/h7-21,35H,1-6H3
• InChIKey: KBGZBFBCDQVBOO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
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 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine (CID 164550724) is 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine is CC1(C)c2ccccc2-c2cc(B3OC(C)(C)C(C)(C)O3)c(Nc3ccc(-c4ccccc4)cc3)cc21.

What is the InChIKey of 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine?

The InChIKey is KBGZBFBCDQVBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BNO2/c1-31(2)27-15-11-10-14-25(27)26-20-29(34-36-32(3,4)33(5,6)37-34)30(21-28(26)31)35-24-18-16-23(17-19-24)22-12-8-7-9-13-22/h7-21,35H,1-6H3.

What are the key properties of 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine?

9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine has a molecular weight of 487.45 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-amine is sourced from PubChem (CID 164550724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).