1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C104H106B3BrF4O8P4Pd — CID 162088914

About 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 162088914) has the molecular formula C104H106B3BrF4O8P4Pd and a molecular weight of 1902.63 g/mol. Its IUPAC name is 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• PubChem CID: 162088914
• Molecular Formula: C104H106B3BrF4O8P4Pd
• Molecular Weight: 1902.63 g/mol
• Exact Mass: 1900.53
• IUPAC Name: 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(OC(F)F)cc2)OC1(C)C.FC(F)Oc1ccc(Br)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C13H17BF2O3.C12H24B2O4.C7H5BrF2O.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-5-1-3-6(4-2-5)11-7(9)10;/h4*1-15H;5-8,11H,1-4H3;1-8H3;1-4,7H
• InChIKey: ZDIJVBQZXVMWJK-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1902.63
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The IUPAC name of 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 162088914) is 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

What is the SMILES notation for 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The canonical SMILES for 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(OC(F)F)cc2)OC1(C)C.FC(F)Oc1ccc(Br)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The InChIKey is ZDIJVBQZXVMWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H17BF2O3.C12H24B2O4.C7H5BrF2O.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-5-1-3-6(4-2-5)11-7(9)10;/h4*1-15H;5-8,11H,1-4H3;1-8H3;1-4,7H;.

What are the key properties of 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 1902.63 g/mol, XLogP of 21.66, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 162088914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).