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

IUPACbis(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
SMILESCOC(=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
InChIInChI=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
InChIKeyMDIIUHDJTQDDGM-UHFFFAOYSA-N
MW1398.94 g/mol
LogP14.16
Rot. Bonds6

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 Namebis(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 CID159533785
Molecular FormulaC69H44Br3N17O3
Molecular Weight1398.94 g/mol
Exact Mass1395.14
IUPAC Namebis(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
SMILESCOC(=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
InChIInChI=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
InChIKeyMDIIUHDJTQDDGM-UHFFFAOYSA-N
XLogP14.16
TPSA334.59 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.94
LogP ≤ 514.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

2-Amino-5-bromobenzonitrile;1-(2-amino-5-bromophenyl)propan-1-one;6-bromo-4-ethylquinazoline;bis(6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
CID 159710158
6-Bromo-4-(chloromethyl)quinoline;6-bromoquinoline-4-carboxylic acid;(6-bromoquinolin-4-yl)methanol;bis(6-[4-(morpholin-4-ylmethyl)quinolin-6-yl]-5-phenyl-1,2,4-triazin-3-amine)
CID 161978071

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).