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

C42H35BN2O2 — CID 142728801

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

3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline (PubChem CID 142728801) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline
• PubChem CID: 142728801
• Molecular Formula: C42H35BN2O2
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.28
• IUPAC Name: 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline
• SMILES: CC1(C)OB(c2cc(-c3ccc(-c4cnc5ccccc5c4)cc3)cc(-c3ccc(-c4cnc5ccccc5c4)cc3)c2)OC1(C)C
• InChI: InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-24-34(28-13-17-30(18-14-28)36-21-32-9-5-7-11-39(32)44-26-36)23-35(25-38)29-15-19-31(20-16-29)37-22-33-10-6-8-12-40(33)45-27-37/h5-27H,1-4H3
• InChIKey: HLVAYDMSJBVINP-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 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline?

The IUPAC name of 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline (CID 142728801) is 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline.

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

The canonical SMILES for 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline is CC1(C)OB(c2cc(-c3ccc(-c4cnc5ccccc5c4)cc3)cc(-c3ccc(-c4cnc5ccccc5c4)cc3)c2)OC1(C)C.

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

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

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

3-[4-[3-(4-quinolin-3-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 3-[4-[3-(4-quinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]quinoline is sourced from PubChem (CID 142728801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).