2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C48H52N4O2Pd — CID 153448323

About 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448323) has the molecular formula C48H52N4O2Pd and a molecular weight of 823.39 g/mol. Its IUPAC name is 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448323
• Molecular Formula: C48H52N4O2Pd
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.31
• IUPAC Name: 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(OC(C)C)ccn3)cc(C(C)C)c2)c(CCC(C)(C)C)c1-c1ccc(C)cc1.[Pd+2]
• InChI: InChI=1S/C48H52N4O2.Pd/c1-10-13-42-47(34-18-16-33(6)17-19-34)44(22-24-48(7,8)9)52(50-42)36-26-35(31(2)3)27-39(28-36)54-37-20-21-41-40-14-11-12-15-43(40)51(45(41)29-37)46-30-38(23-25-49-46)53-32(4)5;/h11-12,14-21,23,25-27,30-32H,10,13,22,24H2,1-9H3;/q-2;+2
• InChIKey: HCWOAYDKZZTCPM-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	12.57
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-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448323) is 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCCc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(OC(C)C)ccn3)cc(C(C)C)c2)c(CCC(C)(C)C)c1-c1ccc(C)cc1.[Pd+2].

What is the InChIKey of 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is HCWOAYDKZZTCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O2.Pd/c1-10-13-42-47(34-18-16-33(6)17-19-34)44(22-24-48(7,8)9)52(50-42)36-26-35(31(2)3)27-39(28-36)54-37-20-21-41-40-14-11-12-15-43(40)51(45(41)29-37)46-30-38(23-25-49-46)53-32(4)5;/h11-12,14-21,23,25-27,30-32H,10,13,22,24H2,1-9H3;/q-2;+2.

What are the key properties of 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 823.39 g/mol, XLogP of 12.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3,3-dimethylbutyl)-4-(4-methylphenyl)-3-propylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-propan-2-yloxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).