3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C61H56BBrN8O2 — CID 165010238

About 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 165010238) has the molecular formula C61H56BBrN8O2 and a molecular weight of 1023.89 g/mol. Its IUPAC name is 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 165010238
• Molecular Formula: C61H56BBrN8O2
• Molecular Weight: 1023.89 g/mol
• Exact Mass: 1022.38
• IUPAC Name: 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: Brc1cnc2ccccc2c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4ccccc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
• InChI: InChI=1S/C27H20N4.C24H26BN3O2.C9H6BrN.CH4/c1-18(19-7-3-2-4-8-19)31-27-23(15-28)17-30-26-12-11-20(14-24(26)27)22-13-21-9-5-6-10-25(21)29-16-22;1-16(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;10-8-5-7-3-1-2-4-9(7)11-6-8;/h2-14,16-18H,1H3,(H,30,31);6-13,15-16H,1-5H3,(H,27,28);1-6H;1H4
• InChIKey: JPAFYZJSAGEMLT-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 141.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.89
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 165010238) is 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

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

The canonical SMILES for 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is Brc1cnc2ccccc2c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4ccccc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.

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

The InChIKey is JPAFYZJSAGEMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4.C24H26BN3O2.C9H6BrN.CH4/c1-18(19-7-3-2-4-8-19)31-27-23(15-28)17-30-26-12-11-20(14-24(26)27)22-13-21-9-5-6-10-25(21)29-16-22;1-16(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;10-8-5-7-3-1-2-4-9(7)11-6-8;/h2-14,16-18H,1H3,(H,30,31);6-13,15-16H,1-5H3,(H,27,28);1-6H;1H4.

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

3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1023.89 g/mol, XLogP of 14.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoquinoline;methane;4-(1-phenylethylamino)-6-quinolin-3-ylquinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 165010238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).