4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile

C44H35BN4O2 — CID 168808429

About 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile

4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (PubChem CID 168808429) has the molecular formula C44H35BN4O2 and a molecular weight of 662.60 g/mol. Its IUPAC name is 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
• PubChem CID: 168808429
• Molecular Formula: C44H35BN4O2
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.29
• IUPAC Name: 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
• SMILES: CC1(C)OB(c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc5cc(-c6ccc(C#N)cc6)ccc5c4)n3)c2)OC1(C)C
• InChI: InChI=1S/C44H35BN4O2/c1-43(2)44(3,4)51-45(50-43)39-26-37(30-11-7-5-8-12-30)25-38(27-39)42-48-40(32-13-9-6-10-14-32)47-41(49-42)36-22-21-34-23-33(19-20-35(34)24-36)31-17-15-29(28-46)16-18-31/h5-27H,1-4H3
• InChIKey: IMKUNNONHHDPEF-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 80.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile?

The IUPAC name of 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (CID 168808429) is 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

What is the SMILES notation for 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile?

The canonical SMILES for 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile is CC1(C)OB(c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc5cc(-c6ccc(C#N)cc6)ccc5c4)n3)c2)OC1(C)C.

What is the InChIKey of 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile?

The InChIKey is IMKUNNONHHDPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN4O2/c1-43(2)44(3,4)51-45(50-43)39-26-37(30-11-7-5-8-12-30)25-38(27-39)42-48-40(32-13-9-6-10-14-32)47-41(49-42)36-22-21-34-23-33(19-20-35(34)24-36)31-17-15-29(28-46)16-18-31/h5-27H,1-4H3.

What are the key properties of 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile?

4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile has a molecular weight of 662.60 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 168808429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).