Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate

C₆₉H₄₄Br₃N₁₇O₃ — CID 159533785

About Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate

Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate (PubChem CID 159533785) has the molecular formula C₆₉H₄₄Br₃N₁₇O₃ and a molecular weight of 1398.94 g/mol. Its IUPAC name is bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate
• PubChem CID: 159533785
• Molecular Formula: C₆₉H₄₄Br₃N₁₇O₃
• Molecular Weight: 1398.94 g/mol
• Exact Mass: 1395.14
• IUPAC Name: bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate
• SMILES: COC(=O)c1cc(Br)cc2cccnc12.N#Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.N#Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.N#Cc1cc(Br)cc2cccnc12.NC(=O)c1cc(Br)cc2cccnc12
• InChI: InChI=1S/2C19H12N6.C11H8BrNO2.C10H7BrN2O.C10H5BrN2/c2*20-11-15-10-14(9-13-7-4-8-22-16(13)15)18-17(23-19(21)25-24-18)12-5-2-1-3-6-12;1-15-11(14)9-6-8(12)5-7-3-2-4-13-10(7)9;11-7-4-6-2-1-3-13-9(6)8(5-7)10(12)14;11-9-4-7-2-1-3-13-10(7)8(5-9)6-12/h2*1-10H,(H2,21,23,25);2-6H,1H3;1-5H,(H2,12,14);1-5H
• InChIKey: MDIIUHDJTQDDGM-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 334.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.94
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate?

The IUPAC name of Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate (CID 159533785) is bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate.

What is the SMILES notation for Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate?

The canonical SMILES for Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate is COC(=O)c1cc(Br)cc2cccnc12.N#Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.N#Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.N#Cc1cc(Br)cc2cccnc12.NC(=O)c1cc(Br)cc2cccnc12.

What is the InChIKey of Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate?

The InChIKey is MDIIUHDJTQDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N6.C11H8BrNO2.C10H7BrN2O.C10H5BrN2/c2*20-11-15-10-14(9-13-7-4-8-22-16(13)15)18-17(23-19(21)25-24-18)12-5-2-1-3-6-12;1-15-11(14)9-6-8(12)5-7-3-2-4-13-10(7)9;11-7-4-6-2-1-3-13-9(6)8(5-7)10(12)14;11-9-4-7-2-1-3-13-10(7)8(5-9)6-12/h2*1-10H,(H2,21,23,25);2-6H,1H3;1-5H,(H2,12,14);1-5H.

What are the key properties of Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate?

Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate has a molecular weight of 1398.94 g/mol, XLogP of 14.16, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(6-(3-amino-5-phenyl-1,2,4-triazin-6-yl)quinoline-8-carbonitrile);6-bromoquinoline-8-carbonitrile;6-bromoquinoline-8-carboxamide;methyl 6-bromoquinoline-8-carboxylate is sourced from PubChem (CID 159533785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159533785 — identifiers, structure, computed properties (public domain)

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