6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

C61H50Br2F2N12 — CID 159847515

IUPAC6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
SMILESCCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(Br)cc12.Cc1ccnc2ccc(Br)cc12
InChIInChI=1S/2C20H16FN5.C11H10BrN.C10H8BrN/c2*1-2-12-9-10-23-17-8-5-14(11-16(12)17)19-18(24-20(22)26-25-19)13-3-6-15(21)7-4-13;1-2-8-5-6-13-11-4-3-9(12)7-10(8)11;1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2*3-11H,2H2,1H3,(H2,22,24,26);3-7H,2H2,1H3;2-6H,1H3
InChIKeyNPMSKQWNOCFUGN-UHFFFAOYSA-N
MW1148.96 g/mol
LogP14.94
Rot. Bonds7

About 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (PubChem CID 159847515) has the molecular formula C61H50Br2F2N12 and a molecular weight of 1148.96 g/mol. Its IUPAC name is 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

Molecular Properties

Compound Name6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
PubChem CID159847515
Molecular FormulaC61H50Br2F2N12
Molecular Weight1148.96 g/mol
Exact Mass1146.26
IUPAC Name6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
SMILESCCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(Br)cc12.Cc1ccnc2ccc(Br)cc12
InChIInChI=1S/2C20H16FN5.C11H10BrN.C10H8BrN/c2*1-2-12-9-10-23-17-8-5-14(11-16(12)17)19-18(24-20(22)26-25-19)13-3-6-15(21)7-4-13;1-2-8-5-6-13-11-4-3-9(12)7-10(8)11;1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2*3-11H,2H2,1H3,(H2,22,24,26);3-7H,2H2,1H3;2-6H,1H3
InChIKeyNPMSKQWNOCFUGN-UHFFFAOYSA-N
XLogP14.94
TPSA180.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.96
LogP ≤ 514.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) with MolForge

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Related Compounds

6-(4-Ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
CID 135234315
6-(8-Fluoro-4-methylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
CID 135234349
5-(2,4-Difluorophenyl)-6-(4-methylquinolin-6-yl)-1,2,4-triazin-3-amine
CID 135234352
6-(8-Fluoro-4-methylquinolin-6-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
CID 135234353
5-(2-Fluorophenyl)-6-(4-methylquinolin-6-yl)-1,2,4-triazin-3-amine
CID 135234356
6-(4-Ethyl-8-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 135234384
5-(4-Fluorophenyl)-6-(4-methylquinolin-6-yl)-1,2,4-triazin-3-amine
CID 135234392
6-(8-Fluoro-4-methylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 135234440
4-bromoaniline;6-bromo-2-chloro-4-(trifluoromethyl)quinoline;6-bromo-4-(trifluoromethyl)-1H-naphthalen-2-one;6-bromo-4-(trifluoromethyl)quinoline;bis(5-(4-fluorophenyl)-6-[4-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine)
CID 157942584
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430
6-[2-[(3-bromophenyl)methyl]-5-(6-bromopyridin-2-yl)-1H-imidazol-4-yl]-2-methylquinoline;6-[5-(6-bromopyridin-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazol-4-yl]-2-methylquinoline;quinoline
CID 161307186
6-[4-(Difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;6-(4-ethylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;6-(8-fluoro-4-methylquinazolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine;5-(4-fluorophenyl)-6-[4-(trideuteriomethyl)quinazolin-6-yl]-1,2,4-triazin-3-amine;5-(4-fluorophenyl)-6-[4-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine
CID 162056774

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?
The IUPAC name of 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (CID 159847515) is 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).
What is the SMILES notation for 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?
The canonical SMILES for 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is CCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(-c3nnc(N)nc3-c3ccc(F)cc3)cc12.CCc1ccnc2ccc(Br)cc12.Cc1ccnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?
The InChIKey is NPMSKQWNOCFUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16FN5.C11H10BrN.C10H8BrN/c2*1-2-12-9-10-23-17-8-5-14(11-16(12)17)19-18(24-20(22)26-25-19)13-3-6-15(21)7-4-13;1-2-8-5-6-13-11-4-3-9(12)7-10(8)11;1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2*3-11H,2H2,1H3,(H2,22,24,26);3-7H,2H2,1H3;2-6H,1H3.
What are the key properties of 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?
6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) has a molecular weight of 1148.96 g/mol, XLogP of 14.94, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-ethylquinoline;6-bromo-4-methylquinoline;bis(6-(4-ethylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is sourced from PubChem (CID 159847515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).