8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline

C35H32BN3O2 — CID 144803503

About 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline

8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline (PubChem CID 144803503) has the molecular formula C35H32BN3O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline.

Molecular Properties

• Compound Name: 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline
• PubChem CID: 144803503
• Molecular Formula: C35H32BN3O2
• Molecular Weight: 537.47 g/mol
• Exact Mass: 537.26
• IUPAC Name: 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline
• SMILES: CC1(C)OB(c2ccc(-c3cc(-c4cccc5c4N=CCC5)nc(-c4cccc5cccnc45)c3)cc2)OC1(C)C
• InChI: InChI=1S/C35H32BN3O2/c1-34(2)35(3,4)41-36(40-34)27-17-15-23(16-18-27)26-21-30(28-13-5-9-24-11-7-19-37-32(24)28)39-31(22-26)29-14-6-10-25-12-8-20-38-33(25)29/h5-7,9-11,13-22H,8,12H2,1-4H3
• InChIKey: OGPDHFDRAIYQJE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 56.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline?

The IUPAC name of 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline (CID 144803503) is 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline.

What is the SMILES notation for 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline?

The canonical SMILES for 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline is CC1(C)OB(c2ccc(-c3cc(-c4cccc5c4N=CCC5)nc(-c4cccc5cccnc45)c3)cc2)OC1(C)C.

What is the InChIKey of 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline?

The InChIKey is OGPDHFDRAIYQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2/c1-34(2)35(3,4)41-36(40-34)27-17-15-23(16-18-27)26-21-30(28-13-5-9-24-11-7-19-37-32(24)28)39-31(22-26)29-14-6-10-25-12-8-20-38-33(25)29/h5-7,9-11,13-22H,8,12H2,1-4H3.

What are the key properties of 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline?

8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline has a molecular weight of 537.47 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(3,4-dihydroquinolin-8-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridinyl]quinoline is sourced from PubChem (CID 144803503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).