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

C39H34N4OPd — CID 153448133

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

2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448133) has the molecular formula C39H34N4OPd and a molecular weight of 681.15 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-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-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448133
• Molecular Formula: C39H34N4OPd
• Molecular Weight: 681.15 g/mol
• Exact Mass: 680.18
• IUPAC Name: 2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCC(C)(C)c1c(-c2ccccc2)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)ccc1.[Pd+2]
• InChI: InChI=1S/C39H34N4O.Pd/c1-6-39(4,5)38-37(28-13-8-7-9-14-28)27(3)41-43(38)29-15-12-16-30(24-29)44-31-19-20-33-32-17-10-11-18-34(32)42(35(33)25-31)36-23-26(2)21-22-40-36;/h7-23H,6H2,1-5H3;/q-2;+2
• InChIKey: JKFJHGWNGJOQBR-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.15
LogP ≤ 5	9.73
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-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-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-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448133) is 2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-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-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-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-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCC(C)(C)c1c(-c2ccccc2)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)ccc1.[Pd+2].

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

The InChIKey is JKFJHGWNGJOQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O.Pd/c1-6-39(4,5)38-37(28-13-8-7-9-14-28)27(3)41-43(38)29-15-12-16-30(24-29)44-31-19-20-33-32-17-10-11-18-34(32)42(35(33)25-31)36-23-26(2)21-22-40-36;/h7-23H,6H2,1-5H3;/q-2;+2.

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

2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 681.15 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-5-(2-methylbutan-2-yl)-4-phenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).