2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)

C86H61BrCl2F8N6P2Pd — CID 159964267

About 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)

2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane) (PubChem CID 159964267) has the molecular formula C86H61BrCl2F8N6P2Pd and a molecular weight of 1649.64 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)
• PubChem CID: 159964267
• Molecular Formula: C86H61BrCl2F8N6P2Pd
• Molecular Weight: 1649.64 g/mol
• Exact Mass: 1646.19
• IUPAC Name: 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)
• SMILES: C#Cc1ccc(F)cc1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(Br)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(C#Cc4ccc(F)cc4)c3)n2)cn1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H15F4N3.2C18H15P.C17H11BrF3N3.C8H5F.2ClH.Pd/c1-16-5-10-20(15-30-16)22-14-23(25(27,28)29)32-24(31-22)19-4-2-3-18(13-19)7-6-17-8-11-21(26)12-9-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-5-6-12(9-22-10)14-8-15(17(19,20)21)24-16(23-14)11-3-2-4-13(18)7-11;1-2-7-3-5-8(9)6-4-7;;;/h2-5,8-15H,1H3;2*1-15H;2-9H,1H3;1,3-6H;2*1H;/q;;;;;;;+2/p-2
• InChIKey: ODSLXZRTCBBDHU-UHFFFAOYSA-L
• XLogP: 21.44
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1649.64
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)?

The IUPAC name of 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane) (CID 159964267) is 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane).

What is the SMILES notation for 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)?

The canonical SMILES for 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane) is C#Cc1ccc(F)cc1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(Br)c3)n2)cn1.Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(C#Cc4ccc(F)cc4)c3)n2)cn1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)?

The InChIKey is ODSLXZRTCBBDHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H15F4N3.2C18H15P.C17H11BrF3N3.C8H5F.2ClH.Pd/c1-16-5-10-20(15-30-16)22-14-23(25(27,28)29)32-24(31-22)19-4-2-3-18(13-19)7-6-17-8-11-21(26)12-9-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-5-6-12(9-22-10)14-8-15(17(19,20)21)24-16(23-14)11-3-2-4-13(18)7-11;1-2-7-3-5-8(9)6-4-7;;;/h2-5,8-15H,1H3;2*1-15H;2-9H,1H3;1,3-6H;2*1H;/q;;;;;;;+2/p-2.

What are the key properties of 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane)?

2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane) has a molecular weight of 1649.64 g/mol, XLogP of 21.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;dichloropalladium;1-ethynyl-4-fluorobenzene;2-[3-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;bis(triphenylphosphane) is sourced from PubChem (CID 159964267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).