5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C55H50BBrN10O2 — CID 164956482

About 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 164956482) has the molecular formula C55H50BBrN10O2 and a molecular weight of 973.79 g/mol. Its IUPAC name is 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 164956482
• Molecular Formula: C55H50BBrN10O2
• Molecular Weight: 973.79 g/mol
• Exact Mass: 972.34
• IUPAC Name: 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: C.CC(Nc1c(C#N)cnc2ccc(-c3cncc(C#N)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.N#Cc1cncc(Br)c1
• InChI: InChI=1S/C24H26BN3O2.C24H17N5.C6H3BrN2.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-16(18-5-3-2-4-6-18)29-24-21(12-26)15-28-23-8-7-19(10-22(23)24)20-9-17(11-25)13-27-14-20;7-6-1-5(2-8)3-9-4-6;/h6-13,15-16H,1-5H3,(H,27,28);2-10,13-16H,1H3,(H,28,29);1,3-4H;1H4
• InChIKey: BFWWDXMAQWILDI-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 189.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.79
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 164956482) is 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is C.CC(Nc1c(C#N)cnc2ccc(-c3cncc(C#N)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.N#Cc1cncc(Br)c1.

What is the InChIKey of 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is BFWWDXMAQWILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O2.C24H17N5.C6H3BrN2.CH4/c1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;1-16(18-5-3-2-4-6-18)29-24-21(12-26)15-28-23-8-7-19(10-22(23)24)20-9-17(11-25)13-27-14-20;7-6-1-5(2-8)3-9-4-6;/h6-13,15-16H,1-5H3,(H,27,28);2-10,13-16H,1H3,(H,28,29);1,3-4H;1H4.

What are the key properties of 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 973.79 g/mol, XLogP of 12.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-3-carbonitrile;6-(5-cyano-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 164956482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).