6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

C72H52Br3ClF2IN13 — CID 159120269

About 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (PubChem CID 159120269) has the molecular formula C72H52Br3ClF2IN13 and a molecular weight of 1539.36 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

Molecular Properties

• Compound Name: 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• PubChem CID: 159120269
• Molecular Formula: C72H52Br3ClF2IN13
• Molecular Weight: 1539.36 g/mol
• Exact Mass: 1535.07
• IUPAC Name: 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• SMILES: Brc1ccc2nccc(C3CC3)c2c1.Brc1ccc2nccc(I)c2c1.Clc1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(C4CC4)c3c2)c(-c2ccc(F)cc2)n1.Nc1nnc(-c2ccc3nccc(C4CC4)c3c2)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/2C21H16FN5.C12H10BrN.C9H5BrClN.C9H5BrIN/c2*22-15-6-3-13(4-7-15)19-20(26-27-21(23)25-19)14-5-8-18-17(11-14)16(9-10-24-18)12-1-2-12;13-9-3-4-12-11(7-9)10(5-6-14-12)8-1-2-8;2*10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2*3-12H,1-2H2,(H2,23,25,27);3-8H,1-2H2;2*1-5H
• InChIKey: KFPLYQIZOHGRNA-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 193.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.36
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (CID 159120269) is 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

What is the SMILES notation for 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The canonical SMILES for 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is Brc1ccc2nccc(C3CC3)c2c1.Brc1ccc2nccc(I)c2c1.Clc1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(C4CC4)c3c2)c(-c2ccc(F)cc2)n1.Nc1nnc(-c2ccc3nccc(C4CC4)c3c2)c(-c2ccc(F)cc2)n1.

What is the InChIKey of 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The InChIKey is KFPLYQIZOHGRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16FN5.C12H10BrN.C9H5BrClN.C9H5BrIN/c2*22-15-6-3-13(4-7-15)19-20(26-27-21(23)25-19)14-5-8-18-17(11-14)16(9-10-24-18)12-1-2-12;13-9-3-4-12-11(7-9)10(5-6-14-12)8-1-2-8;2*10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2*3-12H,1-2H2,(H2,23,25,27);3-8H,1-2H2;2*1-5H.

What are the key properties of 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) has a molecular weight of 1539.36 g/mol, XLogP of 19.83, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloroquinoline;6-bromo-4-cyclopropylquinoline;6-bromo-4-iodoquinoline;bis(6-(4-cyclopropylquinolin-6-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is sourced from PubChem (CID 159120269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).