5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)

C74H87BrCl2N6P2PdSn — CID 158410618

About 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)

5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane) (PubChem CID 158410618) has the molecular formula C74H87BrCl2N6P2PdSn and a molecular weight of 1498.44 g/mol. Its IUPAC name is 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)
• PubChem CID: 158410618
• Molecular Formula: C74H87BrCl2N6P2PdSn
• Molecular Weight: 1498.44 g/mol
• Exact Mass: 1496.31
• IUPAC Name: 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)
• SMILES: CC(C)(C)c1ncc(-c2ccccn2)cn1.CC(C)(C)c1ncc(Br)cn1.CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15P.C13H15N3.C8H11BrN2.C5H4N.3C4H9.2ClH.Pd.Sn/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)12-15-8-10(9-16-12)11-6-4-5-7-14-11;1-8(2,3)7-10-4-6(9)5-11-7;1-2-4-6-5-3-1;3*1-3-4-2;;;;/h2*1-15H;4-9H,1-3H3;4-5H,1-3H3;1-4H;3*1,3-4H2,2H3;2*1H;;/q;;;;;;;;;;+2;/p-2
• InChIKey: GZGNCGFSDXRYNC-UHFFFAOYSA-L
• XLogP: 18.78
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1498.44
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)?

The IUPAC name of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane) (CID 158410618) is 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane).

What is the SMILES notation for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)?

The canonical SMILES for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane) is CC(C)(C)c1ncc(-c2ccccn2)cn1.CC(C)(C)c1ncc(Br)cn1.CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)?

The InChIKey is GZGNCGFSDXRYNC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15P.C13H15N3.C8H11BrN2.C5H4N.3C4H9.2ClH.Pd.Sn/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,3)12-15-8-10(9-16-12)11-6-4-5-7-14-11;1-8(2,3)7-10-4-6(9)5-11-7;1-2-4-6-5-3-1;3*1-3-4-2;;;;/h2*1-15H;4-9H,1-3H3;4-5H,1-3H3;1-4H;3*1,3-4H2,2H3;2*1H;;/q;;;;;;;;;;+2;/p-2.

What are the key properties of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)?

5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane) has a molecular weight of 1498.44 g/mol, XLogP of 18.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-pyridin-2-ylpyrimidine;dichloropalladium;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane) is sourced from PubChem (CID 158410618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).