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

C44H44N4OPdS — CID 153442978

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

2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153442978) has the molecular formula C44H44N4OPdS and a molecular weight of 783.35 g/mol. Its IUPAC name is 2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153442978
• Molecular Formula: C44H44N4OPdS
• Molecular Weight: 783.35 g/mol
• Exact Mass: 782.23
• IUPAC Name: 2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CSc1c(C)c(C)c(-c2c(C(C)C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C)ccn4)ccc3)c2C(C)C)c(C)c1C.[Pd+2]
• InChI: InChI=1S/C44H44N4OS.Pd/c1-25(2)42-41(40-28(6)30(8)44(50-10)31(9)29(40)7)43(26(3)4)48(46-42)32-14-13-15-33(23-32)49-34-18-19-36-35-16-11-12-17-37(35)47(38(36)24-34)39-22-27(5)20-21-45-39;/h11-22,25-26H,1-10H3;/q-2;+2
• InChIKey: AABREMLITWDZMR-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.35
LogP ≤ 5	11.93
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-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153442978) is 2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CSc1c(C)c(C)c(-c2c(C(C)C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C)ccn4)ccc3)c2C(C)C)c(C)c1C.[Pd+2].

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

The InChIKey is AABREMLITWDZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4OS.Pd/c1-25(2)42-41(40-28(6)30(8)44(50-10)31(9)29(40)7)43(26(3)4)48(46-42)32-14-13-15-33(23-32)49-34-18-19-36-35-16-11-12-17-37(35)47(38(36)24-34)39-22-27(5)20-21-45-39;/h11-22,25-26H,1-10H3;/q-2;+2.

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

2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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 783.35 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-di(propan-2-yl)-4-(2,3,5,6-tetramethyl-4-methylsulfanylphenyl)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 153442978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).