2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)

C76H72BCl2F11N2O2 — CID 158327846

About 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)

2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane) (PubChem CID 158327846) has the molecular formula C76H72BCl2F11N2O2 and a molecular weight of 1336.12 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)
• PubChem CID: 158327846
• Molecular Formula: C76H72BCl2F11N2O2
• Molecular Weight: 1336.12 g/mol
• Exact Mass: 1334.49
• IUPAC Name: 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Fc1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.Fc1c(Cl)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1Cl.OB(O)c1ccccc1
• InChI: InChI=1S/C35H24FN.C23H14Cl2FN.C6H7BO2.3C2H3F3.3C2H6/c36-35-31(26-15-7-2-8-16-26)21-30(22-32(35)27-17-9-3-10-18-27)34-24-29(25-13-5-1-6-14-25)23-33(37-34)28-19-11-4-12-20-28;24-19-11-18(12-20(25)23(19)26)22-14-17(15-7-3-1-4-8-15)13-21(27-22)16-9-5-2-6-10-16;8-7(9)6-4-2-1-3-5-6;3*1-2(3,4)5;3*1-2/h1-24H;1-14H;1-5,8-9H;3*1H3;3*1-2H3
• InChIKey: GPQAWJZQAGJWLK-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.12
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)?

The IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane) (CID 158327846) is 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane).

What is the SMILES notation for 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)?

The canonical SMILES for 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane) is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Fc1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1.Fc1c(Cl)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1Cl.OB(O)c1ccccc1.

What is the InChIKey of 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)?

The InChIKey is GPQAWJZQAGJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN.C23H14Cl2FN.C6H7BO2.3C2H3F3.3C2H6/c36-35-31(26-15-7-2-8-16-26)21-30(22-32(35)27-17-9-3-10-18-27)34-24-29(25-13-5-1-6-14-25)23-33(37-34)28-19-11-4-12-20-28;24-19-11-18(12-20(25)23(19)26)22-14-17(15-7-3-1-4-8-15)13-21(27-22)16-9-5-2-6-10-16;8-7(9)6-4-2-1-3-5-6;3*1-2(3,4)5;3*1-2/h1-24H;1-14H;1-5,8-9H;3*1H3;3*1-2H3.

What are the key properties of 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane)?

2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane) has a molecular weight of 1336.12 g/mol, XLogP of 24.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloro-4-fluorophenyl)-4,6-diphenylpyridine;ethane;2-(4-fluoro-3,5-diphenylphenyl)-4,6-diphenylpyridine;phenylboronic acid;tris(1,1,1-trifluoroethane) is sourced from PubChem (CID 158327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).