2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C40H36N4O3Pd — CID 153443110

About 2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153443110) has the molecular formula C40H36N4O3Pd and a molecular weight of 727.17 g/mol. Its IUPAC name is 2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-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-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153443110
• Molecular Formula: C40H36N4O3Pd
• Molecular Weight: 727.17 g/mol
• Exact Mass: 726.18
• IUPAC Name: 2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCOc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(OCC)c1-c1c(C)cc(C)cc1C.[Pd+2]
• InChI: InChI=1S/C40H36N4O3.Pd/c1-7-45-39-38(37-27(5)20-26(4)21-28(37)6)40(46-8-2)44(42-39)29-12-11-13-30(23-29)47-31-16-17-33-32-14-9-10-15-34(32)43(35(33)24-31)36-22-25(3)18-19-41-36;/h9-22H,7-8H2,1-6H3;/q-2;+2
• InChIKey: XBWWQEFLOWLELF-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 63.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.17
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-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-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153443110) is 2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-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-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-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-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCOc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(OCC)c1-c1c(C)cc(C)cc1C.[Pd+2].

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

The InChIKey is XBWWQEFLOWLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O3.Pd/c1-7-45-39-38(37-27(5)20-26(4)21-28(37)6)40(46-8-2)44(42-39)29-12-11-13-30(23-29)47-31-16-17-33-32-14-9-10-15-34(32)43(35(33)24-31)36-22-25(3)18-19-41-36;/h9-22H,7-8H2,1-6H3;/q-2;+2.

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

2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 727.17 g/mol, XLogP of 9.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-diethoxy-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153443110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).