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

C45H46N4OPd — CID 153443512

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

2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153443512) has the molecular formula C45H46N4OPd and a molecular weight of 765.31 g/mol. Its IUPAC name is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153443512
• Molecular Formula: C45H46N4OPd
• Molecular Weight: 765.31 g/mol
• Exact Mass: 764.27
• IUPAC Name: 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)[c-]c(-n2nc(C(C)(C)C)c(-c3c(C)cc(C)cc3C)c2C(C)(C)C)c1.[Pd+2]
• InChI: InChI=1S/C45H46N4O.Pd/c1-27-18-19-46-39(24-27)48-37-15-13-12-14-35(37)36-17-16-33(26-38(36)48)50-34-23-29(3)22-32(25-34)49-43(45(9,10)11)41(42(47-49)44(6,7)8)40-30(4)20-28(2)21-31(40)5;/h12-24H,1-11H3;/q-2;+2
• InChIKey: XECVZJMTGWJVBI-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.31
LogP ≤ 5	11.56
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-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153443512) is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-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-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is Cc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)[c-]c(-n2nc(C(C)(C)C)c(-c3c(C)cc(C)cc3C)c2C(C)(C)C)c1.[Pd+2].

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

The InChIKey is XECVZJMTGWJVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O.Pd/c1-27-18-19-46-39(24-27)48-37-15-13-12-14-35(37)36-17-16-33(26-38(36)48)50-34-23-29(3)22-32(25-34)49-43(45(9,10)11)41(42(47-49)44(6,7)8)40-30(4)20-28(2)21-31(40)5;/h12-24H,1-11H3;/q-2;+2.

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

2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 765.31 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153443512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).