5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)

C134H106BBrF16O4P4Pd — CID 158396021

About 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)

5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 158396021) has the molecular formula C134H106BBrF16O4P4Pd and a molecular weight of 2405.32 g/mol. Its IUPAC name is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158396021
• Molecular Formula: C134H106BBrF16O4P4Pd
• Molecular Weight: 2405.32 g/mol
• Exact Mass: 2402.51
• IUPAC Name: 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
• SMILES: CCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2C1.CCCC1Cc2ccc(-c3ccc(B(O)O)c(F)c3)cc2C1.Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H22F8O.C18H20BFO2.4C18H15P.C13H4BrF7O.Pd/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22;1-2-3-12-8-13-4-5-14(10-16(13)9-12)15-6-7-17(19(21)22)18(20)11-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6;/h4-7,10-16H,2-3,8-9H2,1H3;4-7,10-12,21-22H,2-3,8-9H2,1H3;4*1-15H;1-4H
• InChIKey: GXOAPSDTYYSOOO-UHFFFAOYSA-N
• XLogP: 31.24
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2405.32
LogP ≤ 5	31.24
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) (CID 158396021) is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) is CCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2C1.CCCC1Cc2ccc(-c3ccc(B(O)O)c(F)c3)cc2C1.Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.[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 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?

The InChIKey is GXOAPSDTYYSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F8O.C18H20BFO2.4C18H15P.C13H4BrF7O.Pd/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22;1-2-3-12-8-13-4-5-14(10-16(13)9-12)15-6-7-17(19(21)22)18(20)11-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6;/h4-7,10-16H,2-3,8-9H2,1H3;4-7,10-12,21-22H,2-3,8-9H2,1H3;4*1-15H;1-4H;.

What are the key properties of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?

5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2405.32 g/mol, XLogP of 31.24, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158396021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).