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

C37H36BNO2 — CID 123886768

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

9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine (PubChem CID 123886768) has the molecular formula C37H36BNO2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine
• PubChem CID: 123886768
• Molecular Formula: C37H36BNO2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.28
• IUPAC Name: 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)cc21
• InChI: InChI=1S/C37H36BNO2/c1-35(2)31-19-13-12-16-27(31)28-21-20-26(24-32(28)35)39(25-14-8-7-9-15-25)34-23-22-33(29-17-10-11-18-30(29)34)38-40-36(3,4)37(5,6)41-38/h7-24H,1-6H3
• InChIKey: ISYPOZQJZDUUMK-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	8.92
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-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine (CID 123886768) is 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine.

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

The canonical SMILES for 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)cc21.

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

The InChIKey is ISYPOZQJZDUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BNO2/c1-35(2)31-19-13-12-16-27(31)28-21-20-26(24-32(28)35)39(25-14-8-7-9-15-25)34-23-22-33(29-17-10-11-18-30(29)34)38-40-36(3,4)37(5,6)41-38/h7-24H,1-6H3.

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

9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine has a molecular weight of 537.51 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine is sourced from PubChem (CID 123886768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).