5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)

C92H72BBrCl2F12O4P2Pd — CID 157101429

IUPAC5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.Cl[Pd]Cl.Fc1cc(OC(F)(F)c2ccc(Br)cc2)cc(F)c1F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H20F6O.2C18H15P.C15H16BFO2.C13H6BrF5O.2ClH.Pd/c1-2-3-17-4-6-18(7-5-17)20-10-13-23(24(29)14-20)19-8-11-21(12-9-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;14-8-3-1-7(2-4-8)13(18,19)20-9-5-10(15)12(17)11(16)6-9;;;/h4-16H,2-3H2,1H3;2*1-15H;4-10,18-19H,2-3H2,1H3;1-6H;2*1H;/q;;;;;;;+2/p-2
InChIKeyAFUPBUMEOALMHG-UHFFFAOYSA-L
MW1799.55 g/mol
LogP24.04
Rot. Bonds20

About 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)

5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane) (PubChem CID 157101429) has the molecular formula C92H72BBrCl2F12O4P2Pd and a molecular weight of 1799.55 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane).

Molecular Properties

Compound Name5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)
PubChem CID157101429
Molecular FormulaC92H72BBrCl2F12O4P2Pd
Molecular Weight1799.55 g/mol
Exact Mass1796.24
IUPAC Name5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.Cl[Pd]Cl.Fc1cc(OC(F)(F)c2ccc(Br)cc2)cc(F)c1F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H20F6O.2C18H15P.C15H16BFO2.C13H6BrF5O.2ClH.Pd/c1-2-3-17-4-6-18(7-5-17)20-10-13-23(24(29)14-20)19-8-11-21(12-9-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;14-8-3-1-7(2-4-8)13(18,19)20-9-5-10(15)12(17)11(16)6-9;;;/h4-16H,2-3H2,1H3;2*1-15H;4-10,18-19H,2-3H2,1H3;1-6H;2*1H;/q;;;;;;;+2/p-2
InChIKeyAFUPBUMEOALMHG-UHFFFAOYSA-L
XLogP24.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001799.55
LogP ≤ 524.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl] trifluoromethanesulfonate;bis(triphenylphosphane)
CID 162148496
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
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222398
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329078
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)?
The IUPAC name of 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane) (CID 157101429) is 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane).
What is the SMILES notation for 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)?
The canonical SMILES for 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane) is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.Cl[Pd]Cl.Fc1cc(OC(F)(F)c2ccc(Br)cc2)cc(F)c1F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)?
The InChIKey is AFUPBUMEOALMHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H20F6O.2C18H15P.C15H16BFO2.C13H6BrF5O.2ClH.Pd/c1-2-3-17-4-6-18(7-5-17)20-10-13-23(24(29)14-20)19-8-11-21(12-9-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;14-8-3-1-7(2-4-8)13(18,19)20-9-5-10(15)12(17)11(16)6-9;;;/h4-16H,2-3H2,1H3;2*1-15H;4-10,18-19H,2-3H2,1H3;1-6H;2*1H;/q;;;;;;;+2/p-2.
What are the key properties of 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane)?
5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane) has a molecular weight of 1799.55 g/mol, XLogP of 24.04, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-difluoromethoxy]-1,2,3-trifluorobenzene;dichloropalladium;5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid;bis(triphenylphosphane) is sourced from PubChem (CID 157101429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).