2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C36H28N4O2Pd — CID 153448031

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448031) has the molecular formula C36H28N4O2Pd and a molecular weight of 655.07 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448031
• Molecular Formula: C36H28N4O2Pd
• Molecular Weight: 655.07 g/mol
• Exact Mass: 654.12
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: COc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)[c-]c(-n2nc(C)c(-c3ccccc3)c2C)c1.[Pd+2]
• InChI: InChI=1S/C36H28N4O2.Pd/c1-23-16-17-37-35(18-23)39-33-13-9-8-12-31(33)32-15-14-28(22-34(32)39)42-30-20-27(19-29(21-30)41-4)40-25(3)36(24(2)38-40)26-10-6-5-7-11-26;/h5-19,21H,1-4H3;/q-2;+2
• InChIKey: XSNLQOHMRZITJE-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.07
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448031) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is COc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)[c-]c(-n2nc(C)c(-c3ccccc3)c2C)c1.[Pd+2].

What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is XSNLQOHMRZITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O2.Pd/c1-23-16-17-37-35(18-23)39-33-13-9-8-12-31(33)32-15-14-28(22-34(32)39)42-30-20-27(19-29(21-30)41-4)40-25(3)36(24(2)38-40)26-10-6-5-7-11-26;/h5-19,21H,1-4H3;/q-2;+2.

What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 655.07 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxybenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).