1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride

C94H77Br2F5N2P4Pd — CID 157241951

IUPAC1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride
SMILESBrc1ccccn1.F.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(Br)c(F)c1.[H][3H].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H7F2N.C6H3BrF2.C5H4BrN.FH.Pd.H2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-4(8)3-6(5)9;6-5-3-1-2-4-7-5;;;/h4*1-15H;1-7H;1-3H;1-4H;1H;;1H/i;;;;;;;;;1+2
InChIKeyAVHXOIJSLKAHQJ-JYHSBYLBSA-N
MW1721.79 g/mol
LogP21.77
Rot. Bonds13

About 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride

1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride (PubChem CID 157241951) has the molecular formula C94H77Br2F5N2P4Pd and a molecular weight of 1721.79 g/mol. Its IUPAC name is 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride.

Molecular Properties

Compound Name1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride
PubChem CID157241951
Molecular FormulaC94H77Br2F5N2P4Pd
Molecular Weight1721.79 g/mol
Exact Mass1718.24
IUPAC Name1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride
SMILESBrc1ccccn1.F.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(Br)c(F)c1.[H][3H].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H7F2N.C6H3BrF2.C5H4BrN.FH.Pd.H2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-4(8)3-6(5)9;6-5-3-1-2-4-7-5;;;/h4*1-15H;1-7H;1-3H;1-4H;1H;;1H/i;;;;;;;;;1+2
InChIKeyAVHXOIJSLKAHQJ-JYHSBYLBSA-N
XLogP21.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001721.79
LogP ≤ 521.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
2-Bromo-6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57795056
5-Bromo-2-[5-(5-bromo-2-pyridinyl)-2,4-difluorophenyl]pyridine
CID 59621408
5-[2-[3,5-Bis[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-(2,4-difluorophenyl)pyridine
CID 59657003
5-[2-[4-(4-Ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
CID 67947653
2-Bromo-6-[2-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 87578774
5-[4-(4-Ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
CID 88512446
2-(2,4-Difluorophenyl)-5-[2-[3-[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
CID 90067146
5-Bromo-2-[6-(3-fluorophenyl)-3-pyridinyl]pyridine
CID 90182455
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
3-Bromo-6-[3-(5-bromo-2-pyridinyl)-2-fluorophenyl]-2-fluoropyridine
CID 140191723
15,16,35,36,43,44,53,54-Octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene
CID 140924252

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride?
The IUPAC name of 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride (CID 157241951) is 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride.
What is the SMILES notation for 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride?
The canonical SMILES for 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride is Brc1ccccn1.F.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(Br)c(F)c1.[H][3H].[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-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride?
The InChIKey is AVHXOIJSLKAHQJ-JYHSBYLBSA-N. The full InChI is InChI=1S/4C18H15P.C11H7F2N.C6H3BrF2.C5H4BrN.FH.Pd.H2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-5-2-1-4(8)3-6(5)9;6-5-3-1-2-4-7-5;;;/h4*1-15H;1-7H;1-3H;1-4H;1H;;1H/i;;;;;;;;;1+2.
What are the key properties of 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride?
1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride has a molecular weight of 1721.79 g/mol, XLogP of 21.77, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride is sourced from PubChem (CID 157241951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).