N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine

C45H40BNO3 — CID 154697052

About N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine (PubChem CID 154697052) has the molecular formula C45H40BNO3 and a molecular weight of 653.63 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine
• PubChem CID: 154697052
• Molecular Formula: C45H40BNO3
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.31
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3oc3c(B5OC(C)(C)C(C)(C)O5)cccc34)cc21
• InChI: InChI=1S/C45H40BNO3/c1-43(2)37-19-11-10-16-33(37)34-27-26-32(28-38(34)43)47(31-24-22-30(23-25-31)29-14-8-7-9-15-29)40-21-13-18-36-35-17-12-20-39(41(35)48-42(36)40)46-49-44(3,4)45(5,6)50-46/h7-28H,1-6H3
• InChIKey: QVGFEMZLNDSNMM-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 34.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	11.33
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 N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine (CID 154697052) is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3oc3c(B5OC(C)(C)C(C)(C)O5)cccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine?

The InChIKey is QVGFEMZLNDSNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40BNO3/c1-43(2)37-19-11-10-16-33(37)34-27-26-32(28-38(34)43)47(31-24-22-30(23-25-31)29-14-8-7-9-15-29)40-21-13-18-36-35-17-12-20-39(41(35)48-42(36)40)46-49-44(3,4)45(5,6)50-46/h7-28H,1-6H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine?

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine has a molecular weight of 653.63 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine is sourced from PubChem (CID 154697052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).