1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)

C126H115BBrCl3N10O7P4Pd — CID 167550469

IUPAC1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Clc1ccc(CBr)cc1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)cc2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15ClN4O2.4C18H15P.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H6N2O3.Pd/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11;/h2-9,11H,10H2,1H3,(H,20,21,25);4*1-15H;1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11);
InChIKeyCIKSZYXVJZKEHW-UHFFFAOYSA-N
MW2308.76 g/mol
LogP23.03
Rot. Bonds21

About 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)

1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) (PubChem CID 167550469) has the molecular formula C126H115BBrCl3N10O7P4Pd and a molecular weight of 2308.76 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)
PubChem CID167550469
Molecular FormulaC126H115BBrCl3N10O7P4Pd
Molecular Weight2308.76 g/mol
Exact Mass2304.53
IUPAC Name1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Clc1ccc(CBr)cc1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)cc2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15ClN4O2.4C18H15P.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H6N2O3.Pd/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11;/h2-9,11H,10H2,1H3,(H,20,21,25);4*1-15H;1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11);
InChIKeyCIKSZYXVJZKEHW-UHFFFAOYSA-N
XLogP23.03
TPSA245.35 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.76
LogP ≤ 523.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)?
The IUPAC name of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) (CID 167550469) is 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Clc1ccc(CBr)cc1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(Cl)cc2)cn1.[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-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)?
The InChIKey is CIKSZYXVJZKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2.4C18H15P.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H6N2O3.Pd/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11;/h2-9,11H,10H2,1H3,(H,20,21,25);4*1-15H;1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H,1H3,(H,10,11);.
What are the key properties of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)?
1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) has a molecular weight of 2308.76 g/mol, XLogP of 23.03, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167550469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).