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

C45H42BNO2 — CID 166590872

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

9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine (PubChem CID 166590872) has the molecular formula C45H42BNO2 and a molecular weight of 639.65 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
• PubChem CID: 166590872
• Molecular Formula: C45H42BNO2
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.33
• IUPAC Name: 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc21
• InChI: InChI=1S/C45H42BNO2/c1-43(2)41-15-11-10-14-39(41)40-29-28-38(30-42(40)43)47(37-26-22-35(23-27-37)46-48-44(3,4)45(5,6)49-46)36-24-20-34(21-25-36)33-18-16-32(17-19-33)31-12-8-7-9-13-31/h7-30H,1-6H3
• InChIKey: IPRCXNGLQWKNIC-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	11.10
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 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine (CID 166590872) is 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine.

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

The canonical SMILES for 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc21.

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

The InChIKey is IPRCXNGLQWKNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42BNO2/c1-43(2)41-15-11-10-14-39(41)40-29-28-38(30-42(40)43)47(37-26-22-35(23-27-37)46-48-44(3,4)45(5,6)49-46)36-24-20-34(21-25-36)33-18-16-32(17-19-33)31-12-8-7-9-13-31/h7-30H,1-6H3.

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

9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine has a molecular weight of 639.65 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 166590872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).