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

C54H50B2N2O4 — CID 58789449

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

4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 58789449) has the molecular formula C54H50B2N2O4 and a molecular weight of 812.63 g/mol. Its IUPAC name is 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• PubChem CID: 58789449
• Molecular Formula: C54H50B2N2O4
• Molecular Weight: 812.63 g/mol
• Exact Mass: 812.40
• IUPAC Name: 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• SMILES: CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccc6nc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7)cc(-c7ccccc7)c6c5)ccc4n3)cc2)OC1(C)C
• InChI: InChI=1S/C54H50B2N2O4/c1-51(2)52(3,4)60-55(59-51)41-25-19-37(20-26-41)49-33-43(35-15-11-9-12-16-35)45-31-39(23-29-47(45)57-49)40-24-30-48-46(32-40)44(36-17-13-10-14-18-36)34-50(58-48)38-21-27-42(28-22-38)56-61-53(5,6)54(7,8)62-56/h9-34H,1-8H3
• InChIKey: YFGXPJBDFNHDSB-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.63
LogP ≤ 5	11.72
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 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The IUPAC name of 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 58789449) is 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

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

The canonical SMILES for 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccc6nc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7)cc(-c7ccccc7)c6c5)ccc4n3)cc2)OC1(C)C.

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

The InChIKey is YFGXPJBDFNHDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50B2N2O4/c1-51(2)52(3,4)60-55(59-51)41-25-19-37(20-26-41)49-33-43(35-15-11-9-12-16-35)45-31-39(23-29-47(45)57-49)40-24-30-48-46(32-40)44(36-17-13-10-14-18-36)34-50(58-48)38-21-27-42(28-22-38)56-61-53(5,6)54(7,8)62-56/h9-34H,1-8H3.

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

4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 812.63 g/mol, XLogP of 11.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 58789449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).