6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C90H93BBr3N17O2 — CID 158237315

About 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158237315) has the molecular formula C90H93BBr3N17O2 and a molecular weight of 1695.37 g/mol. Its IUPAC name is 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158237315
• Molecular Formula: C90H93BBr3N17O2
• Molecular Weight: 1695.37 g/mol
• Exact Mass: 1691.53
• IUPAC Name: 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: CC(C)c1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.CC(C)c1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccnc12.CC(C)c1cc(Br)cc2cccnc12.CC(C)c1cc(Br)ccc1N.Nc1nnc(Br)c(-c2ccccc2)n1
• InChI: InChI=1S/2C21H19N5.C18H24BNO2.C12H12BrN.C9H7BrN4.C9H12BrN/c2*1-13(2)17-12-16(11-15-9-6-10-23-18(15)17)20-19(24-21(22)26-25-20)14-7-4-3-5-8-14;1-12(2)15-11-14(10-13-8-7-9-20-16(13)15)19-21-17(3,4)18(5,6)22-19;1-8(2)11-7-10(13)6-9-4-3-5-14-12(9)11;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;1-6(2)8-5-7(10)3-4-9(8)11/h2*3-13H,1-2H3,(H2,22,24,26);7-12H,1-6H3;3-8H,1-2H3;1-5H,(H2,11,12,14);3-6H,11H2,1-2H3
• InChIKey: GFCVOHCRLJIXDY-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 290.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.37
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158237315) is 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC(C)c1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.CC(C)c1cc(-c2nnc(N)nc2-c2ccccc2)cc2cccnc12.CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccnc12.CC(C)c1cc(Br)cc2cccnc12.CC(C)c1cc(Br)ccc1N.Nc1nnc(Br)c(-c2ccccc2)n1.

What is the InChIKey of 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is GFCVOHCRLJIXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19N5.C18H24BNO2.C12H12BrN.C9H7BrN4.C9H12BrN/c2*1-13(2)17-12-16(11-15-9-6-10-23-18(15)17)20-19(24-21(22)26-25-20)14-7-4-3-5-8-14;1-12(2)15-11-14(10-13-8-7-9-20-16(13)15)19-21-17(3,4)18(5,6)22-19;1-8(2)11-7-10(13)6-9-4-3-5-14-12(9)11;10-8-7(12-9(11)14-13-8)6-4-2-1-3-5-6;1-6(2)8-5-7(10)3-4-9(8)11/h2*3-13H,1-2H3,(H2,22,24,26);7-12H,1-6H3;3-8H,1-2H3;1-5H,(H2,11,12,14);3-6H,11H2,1-2H3.

What are the key properties of 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1695.37 g/mol, XLogP of 21.73, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-propan-2-ylaniline;6-bromo-8-propan-2-ylquinoline;bis(5-phenyl-6-(8-propan-2-ylquinolin-6-yl)-1,2,4-triazin-3-amine);8-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158237315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).