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

C39H34N4OPdS2 — CID 153442846

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

2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153442846) has the molecular formula C39H34N4OPdS2 and a molecular weight of 745.28 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153442846
• Molecular Formula: C39H34N4OPdS2
• Molecular Weight: 745.28 g/mol
• Exact Mass: 744.12
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCSc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(SCC)c1-c1c(C)cccc1C.[Pd+2]
• InChI: InChI=1S/C39H34N4OS2.Pd/c1-6-45-38-37(36-26(4)12-10-13-27(36)5)39(46-7-2)43(41-38)28-14-11-15-29(23-28)44-30-18-19-32-31-16-8-9-17-33(31)42(34(32)24-30)35-22-25(3)20-21-40-35;/h8-22H,6-7H2,1-5H3;/q-2;+2
• InChIKey: STMNTNDJGJXKAI-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 44.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.28
LogP ≤ 5	10.57
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-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153442846) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCSc1nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c(SCC)c1-c1c(C)cccc1C.[Pd+2].

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

The InChIKey is STMNTNDJGJXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4OS2.Pd/c1-6-45-38-37(36-26(4)12-10-13-27(36)5)39(46-7-2)43(41-38)28-14-11-15-29(23-28)44-30-18-19-32-31-16-8-9-17-33(31)42(34(32)24-30)35-22-25(3)20-21-40-35;/h8-22H,6-7H2,1-5H3;/q-2;+2.

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

2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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 745.28 g/mol, XLogP of 10.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)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 153442846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).