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

C42H35BN2O2 — CID 142728802

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

6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline (PubChem CID 142728802) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline
• PubChem CID: 142728802
• Molecular Formula: C42H35BN2O2
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.28
• IUPAC Name: 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline
• SMILES: CC1(C)OB(c2cc(-c3ccc(-c4ccc5ncccc5c4)cc3)cc(-c3ccc(-c4ccc5ncccc5c4)cc3)c2)OC1(C)C
• InChI: InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-26-36(30-13-9-28(10-14-30)32-17-19-39-34(23-32)7-5-21-44-39)25-37(27-38)31-15-11-29(12-16-31)33-18-20-40-35(24-33)8-6-22-45-40/h5-27H,1-4H3
• InChIKey: HTMPROWIOLSCBR-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline (CID 142728802) is 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline.

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

The canonical SMILES for 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline is CC1(C)OB(c2cc(-c3ccc(-c4ccc5ncccc5c4)cc3)cc(-c3ccc(-c4ccc5ncccc5c4)cc3)c2)OC1(C)C.

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

The InChIKey is HTMPROWIOLSCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-26-36(30-13-9-28(10-14-30)32-17-19-39-34(23-32)7-5-21-44-39)25-37(27-38)31-15-11-29(12-16-31)33-18-20-40-35(24-33)8-6-22-45-40/h5-27H,1-4H3.

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

6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline has a molecular weight of 610.57 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(4-quinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline is sourced from PubChem (CID 142728802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).