4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride

C141H112BrCl5F8N7O5P4Pd- — CID 157333287

IUPAC4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride
SMILESCl.FC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.FC(F)Oc1ccc(Cc2ccc(-c3nn[nH]n3)nc2)cc1-c1cccc(Cl)c1.N#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14ClF2N5O.C20H13ClF2N2O.4C18H15P.C14H10BrClF2O.C14H11ClF2O2.CH3.ClH.Pd/c21-15-3-1-2-14(10-15)16-9-12(5-7-18(16)29-20(22)23)8-13-4-6-17(24-11-13)19-25-27-28-26-19;21-16-3-1-2-15(10-16)18-9-13(5-7-19(18)26-20(22)23)8-14-4-6-17(11-24)25-12-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;;;/h1-7,9-11,20H,8H2,(H,25,26,27,28);1-7,9-10,12,20H,8H2;4*1-15H;1-7,14H,8H2;1-7,14,18H,8H2;1H3;1H;/q;;;;;;;;-1;;
InChIKeyXURKZFZXYZGRGD-UHFFFAOYSA-N
MW2623.96 g/mol
LogP34.49
Rot. Bonds31

About 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride

4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride (PubChem CID 157333287) has the molecular formula C141H112BrCl5F8N7O5P4Pd- and a molecular weight of 2623.96 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride.

Molecular Properties

Compound Name4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride
PubChem CID157333287
Molecular FormulaC141H112BrCl5F8N7O5P4Pd-
Molecular Weight2623.96 g/mol
Exact Mass2618.42
IUPAC Name4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride
SMILESCl.FC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.FC(F)Oc1ccc(Cc2ccc(-c3nn[nH]n3)nc2)cc1-c1cccc(Cl)c1.N#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14ClF2N5O.C20H13ClF2N2O.4C18H15P.C14H10BrClF2O.C14H11ClF2O2.CH3.ClH.Pd/c21-15-3-1-2-14(10-15)16-9-12(5-7-18(16)29-20(22)23)8-13-4-6-17(24-11-13)19-25-27-28-26-19;21-16-3-1-2-15(10-16)18-9-13(5-7-19(18)26-20(22)23)8-14-4-6-17(11-24)25-12-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;;;/h1-7,9-11,20H,8H2,(H,25,26,27,28);1-7,9-10,12,20H,8H2;4*1-15H;1-7,14H,8H2;1-7,14,18H,8H2;1H3;1H;/q;;;;;;;;-1;;
InChIKeyXURKZFZXYZGRGD-UHFFFAOYSA-N
XLogP34.49
TPSA161.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002623.96
LogP ≤ 534.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride?
The IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride (CID 157333287) is 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride.
What is the SMILES notation for 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride?
The canonical SMILES for 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride is Cl.FC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.FC(F)Oc1ccc(Cc2ccc(-c3nn[nH]n3)nc2)cc1-c1cccc(Cl)c1.N#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-].[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 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride?
The InChIKey is XURKZFZXYZGRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O.C20H13ClF2N2O.4C18H15P.C14H10BrClF2O.C14H11ClF2O2.CH3.ClH.Pd/c21-15-3-1-2-14(10-15)16-9-12(5-7-18(16)29-20(22)23)8-13-4-6-17(24-11-13)19-25-27-28-26-19;21-16-3-1-2-15(10-16)18-9-13(5-7-19(18)26-20(22)23)8-14-4-6-17(11-24)25-12-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;;;/h1-7,9-11,20H,8H2,(H,25,26,27,28);1-7,9-10,12,20H,8H2;4*1-15H;1-7,14H,8H2;1-7,14,18H,8H2;1H3;1H;/q;;;;;;;;-1;;.
What are the key properties of 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride?
4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride has a molecular weight of 2623.96 g/mol, XLogP of 34.49, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;carbanide;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carbonitrile;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-(2H-tetrazol-5-yl)pyridine;palladium;tetrakis(triphenylphosphane);hydrochloride is sourced from PubChem (CID 157333287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).