2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium

C49H36N3OPd-3 — CID 153443592

About 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium

2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium (PubChem CID 153443592) has the molecular formula C49H36N3OPd-3 and a molecular weight of 789.27 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium.

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium
• PubChem CID: 153443592
• Molecular Formula: C49H36N3OPd-3
• Molecular Weight: 789.27 g/mol
• Exact Mass: 788.19
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium
• SMILES: Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2[c-]ccc(C)c2)[c-]c(-n2nc(-c3ccccc3)c(-c3c(C)cccc3C)c2-c2ccccc2)c1.[Pd]
• InChI: InChI=1S/C49H36N3O.Pd/c1-32-15-13-22-38(27-32)51-44-24-12-11-23-42(44)43-26-25-40(31-45(43)51)53-41-29-33(2)28-39(30-41)52-49(37-20-9-6-10-21-37)47(46-34(3)16-14-17-35(46)4)48(50-52)36-18-7-5-8-19-36;/h5-21,23-29H,1-4H3;/q-3
• InChIKey: RSINMNOAAPFMHM-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 31.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.27
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium?

The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium (CID 153443592) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium.

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

The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium is Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2[c-]ccc(C)c2)[c-]c(-n2nc(-c3ccccc3)c(-c3c(C)cccc3C)c2-c2ccccc2)c1.[Pd].

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

The InChIKey is RSINMNOAAPFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N3O.Pd/c1-32-15-13-22-38(27-32)51-44-24-12-11-23-42(44)43-26-25-40(31-45(43)51)53-41-29-33(2)28-39(30-41)52-49(37-20-9-6-10-21-37)47(46-34(3)16-14-17-35(46)4)48(50-52)36-18-7-5-8-19-36;/h5-21,23-29H,1-4H3;/q-3;.

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

2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium has a molecular weight of 789.27 g/mol, XLogP of 12.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-diphenylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(3-methylbenzene-6-id-1-yl)-1H-carbazol-1-ide;palladium is sourced from PubChem (CID 153443592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).