2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C39H34N4O2Pd — CID 153442953

About 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153442953) has the molecular formula C39H34N4O2Pd and a molecular weight of 697.15 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153442953
• Molecular Formula: C39H34N4O2Pd
• Molecular Weight: 697.15 g/mol
• Exact Mass: 696.17
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(OC)ccn3)ccc2)c(CC)c1-c1c(C)cccc1C.[Pd+2]
• InChI: InChI=1S/C39H34N4O2.Pd/c1-6-33-39(38-25(3)12-10-13-26(38)4)34(7-2)43(41-33)27-14-11-15-29(22-27)45-30-18-19-32-31-16-8-9-17-35(31)42(36(32)23-30)37-24-28(44-5)20-21-40-37;/h8-21,24H,6-7H2,1-5H3;/q-2;+2
• InChIKey: BGDOXDRGAAFEGV-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.15
LogP ≤ 5	9.17
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-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153442953) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(OC)ccn3)ccc2)c(CC)c1-c1c(C)cccc1C.[Pd+2].

What is the InChIKey of 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is BGDOXDRGAAFEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O2.Pd/c1-6-33-39(38-25(3)12-10-13-26(38)4)34(7-2)43(41-33)27-14-11-15-29(22-27)45-30-18-19-32-31-16-8-9-17-35(31)42(36(32)23-30)37-24-28(44-5)20-21-40-37;/h8-21,24H,6-7H2,1-5H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 697.15 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153442953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).