dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C101H82BBrCl2F2K2N2O7P4Pd — CID 159589467

IUPACdipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCOc1c(Cl)cccc1-c1cccc(C#N)c1F.COc1c(Cl)cccc1B(O)O.N#Cc1cccc(Br)c1F.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H9ClFNO.C7H8BClO3.C7H3BrFN.CH2O3.2K.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-14-11(6-3-7-12(14)15)10-5-2-4-9(8-17)13(10)16;1-12-7-5(8(10)11)3-2-4-6(7)9;8-6-3-1-2-5(4-10)7(6)9;2-1-4-3;;;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyVCCOEUKPNRNKCE-UHFFFAOYSA-M
MW1943.90 g/mol
LogP12.85
Rot. Bonds17

About dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159589467) has the molecular formula C101H82BBrCl2F2K2N2O7P4Pd and a molecular weight of 1943.90 g/mol. Its IUPAC name is dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID159589467
Molecular FormulaC101H82BBrCl2F2K2N2O7P4Pd
Molecular Weight1943.90 g/mol
Exact Mass1940.20
IUPAC Namedipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCOc1c(Cl)cccc1-c1cccc(C#N)c1F.COc1c(Cl)cccc1B(O)O.N#Cc1cccc(Br)c1F.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H9ClFNO.C7H8BClO3.C7H3BrFN.CH2O3.2K.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-14-11(6-3-7-12(14)15)10-5-2-4-9(8-17)13(10)16;1-12-7-5(8(10)11)3-2-4-6(7)9;8-6-3-1-2-5(4-10)7(6)9;2-1-4-3;;;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyVCCOEUKPNRNKCE-UHFFFAOYSA-M
XLogP12.85
TPSA155.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001943.90
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 160538880
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CID 159429016
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CID 158387024
dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile
CID 161407016
2-methoxy-3-phenylbenzonitrile
CID 91276072
disodium;4-bromo-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-(6-fluoro-3-pyridinyl)-6-[(2-hydroxy-2-methylpropyl)sulfonimidoyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 167601208
dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
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methyl 8-(3-cyano-2-fluorophenyl)naphthalene-2-carboxylate
CID 70227715
1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid
CID 158649476
potassium;5-bromo-6-chloro-2-(trifluoromethyl)-1H-indole;2-[6-chloro-2-(trifluoromethyl)-1H-indol-5-yl]benzonitrile;(2-cyanophenyl)boronic acid;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 160987080

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 159589467) is dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is COc1c(Cl)cccc1-c1cccc(C#N)c1F.COc1c(Cl)cccc1B(O)O.N#Cc1cccc(Br)c1F.O=CO[O-].[H-].[K+].[K+].[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 dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is VCCOEUKPNRNKCE-UHFFFAOYSA-M. The full InChI is InChI=1S/4C18H15P.C14H9ClFNO.C7H8BClO3.C7H3BrFN.CH2O3.2K.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-14-11(6-3-7-12(14)15)10-5-2-4-9(8-17)13(10)16;1-12-7-5(8(10)11)3-2-4-6(7)9;8-6-3-1-2-5(4-10)7(6)9;2-1-4-3;;;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1.
What are the key properties of dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1943.90 g/mol, XLogP of 12.85, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromo-2-fluorobenzonitrile;(3-chloro-2-methoxyphenyl)boronic acid;3-(3-chloro-2-methoxyphenyl)-2-fluorobenzonitrile;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159589467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).