zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide

C90H75BrClF2N3O2P4PdZn — CID 160918069

IUPACzinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide
SMILESN#Cc1ccc(CO)c(F)c1.OCc1ccc(Br)cc1Cl.[2H][Pd+].[C-]#N.[C-]#N.[CH2-]F.[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C8H6FNO.C7H6BrClO.CH2F.2CN.Pd.Zn.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8-3-6(4-10)1-2-7(8)5-11;8-6-2-1-5(4-10)7(9)3-6;3*1-2;;;/h4*1-15H;1-3,11H,5H2;1-3,10H,4H2;1H2;;;;;/q;;;;;;3*-1;+1;+2;/i;;;;;;;;;;;1+1
InChIKeyKXECMCPQNRJNRG-KBXBZICCSA-N
MW1680.67 g/mol
LogP18.23
Rot. Bonds14

About zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide

zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide (PubChem CID 160918069) has the molecular formula C90H75BrClF2N3O2P4PdZn and a molecular weight of 1680.67 g/mol. Its IUPAC name is zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide.

Molecular Properties

Compound Namezinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide
PubChem CID160918069
Molecular FormulaC90H75BrClF2N3O2P4PdZn
Molecular Weight1680.67 g/mol
Exact Mass1676.20
IUPAC Namezinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide
SMILESN#Cc1ccc(CO)c(F)c1.OCc1ccc(Br)cc1Cl.[2H][Pd+].[C-]#N.[C-]#N.[CH2-]F.[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C8H6FNO.C7H6BrClO.CH2F.2CN.Pd.Zn.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8-3-6(4-10)1-2-7(8)5-11;8-6-2-1-5(4-10)7(9)3-6;3*1-2;;;/h4*1-15H;1-3,11H,5H2;1-3,10H,4H2;1H2;;;;;/q;;;;;;3*-1;+1;+2;/i;;;;;;;;;;;1+1
InChIKeyKXECMCPQNRJNRG-KBXBZICCSA-N
XLogP18.23
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.67
LogP ≤ 518.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
4-(5-bromo-2-chloroanilino)-3-fluorobenzonitrile
CID 63511832
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254

Frequently Asked Questions

What is the IUPAC name of zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide?
The IUPAC name of zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide (CID 160918069) is zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide.
What is the SMILES notation for zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide?
The canonical SMILES for zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide is N#Cc1ccc(CO)c(F)c1.OCc1ccc(Br)cc1Cl.[2H][Pd+].[C-]#N.[C-]#N.[CH2-]F.[Zn+2].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 zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide?
The InChIKey is KXECMCPQNRJNRG-KBXBZICCSA-N. The full InChI is InChI=1S/4C18H15P.C8H6FNO.C7H6BrClO.CH2F.2CN.Pd.Zn.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8-3-6(4-10)1-2-7(8)5-11;8-6-2-1-5(4-10)7(9)3-6;3*1-2;;;/h4*1-15H;1-3,11H,5H2;1-3,10H,4H2;1H2;;;;;/q;;;;;;3*-1;+1;+2;/i;;;;;;;;;;;1+1.
What are the key properties of zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide?
zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide has a molecular weight of 1680.67 g/mol, XLogP of 18.23, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide is sourced from PubChem (CID 160918069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).