2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C40H36N4OPd — CID 153448077

About 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448077) has the molecular formula C40H36N4OPd and a molecular weight of 695.18 g/mol. Its IUPAC name is 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448077
• Molecular Formula: C40H36N4OPd
• Molecular Weight: 695.18 g/mol
• Exact Mass: 694.19
• IUPAC Name: 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(CC(C)C)c1-c1ccccc1.[Pd+2]
• InChI: InChI=1S/C40H36N4O.Pd/c1-5-12-35-40(29-13-7-6-8-14-29)38(23-27(2)3)44(42-35)30-15-11-16-31(25-30)45-32-19-20-34-33-17-9-10-18-36(33)43(37(34)26-32)39-24-28(4)21-22-41-39;/h6-11,13-22,24,27H,5,12,23H2,1-4H3;/q-2;+2
• InChIKey: IHXPZYKUVRQWAG-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.18
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448077) is 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(CC(C)C)c1-c1ccccc1.[Pd+2].

What is the InChIKey of 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is IHXPZYKUVRQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O.Pd/c1-5-12-35-40(29-13-7-6-8-14-29)38(23-27(2)3)44(42-35)30-15-11-16-31(25-30)45-32-19-20-34-33-17-9-10-18-36(33)43(37(34)26-32)39-24-28(4)21-22-41-39;/h6-11,13-22,24,27H,5,12,23H2,1-4H3;/q-2;+2.

What are the key properties of 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 695.18 g/mol, XLogP of 9.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-methylpropyl)-4-phenyl-3-propylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).