7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline

C30H27BN4O2 — CID 140796990

About 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline

7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline (PubChem CID 140796990) has the molecular formula C30H27BN4O2 and a molecular weight of 486.38 g/mol. Its IUPAC name is 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 140796990
• Molecular Formula: C30H27BN4O2
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.22
• IUPAC Name: 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5cccnc5c4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C30H27BN4O2/c1-29(2)30(3,4)37-31(36-29)24-16-14-22(15-17-24)27-33-26(21-9-6-5-7-10-21)34-28(35-27)23-13-12-20-11-8-18-32-25(20)19-23/h5-19H,1-4H3
• InChIKey: KWUHXCYSSBDKSE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.72
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 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline (CID 140796990) is 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5cccnc5c4)n3)cc2)OC1(C)C.

What is the InChIKey of 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline?

The InChIKey is KWUHXCYSSBDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN4O2/c1-29(2)30(3,4)37-31(36-29)24-16-14-22(15-17-24)27-33-26(21-9-6-5-7-10-21)34-28(35-27)23-13-12-20-11-8-18-32-25(20)19-23/h5-19H,1-4H3.

What are the key properties of 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline?

7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline has a molecular weight of 486.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 140796990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).