palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide

C41H28N4OPdS — CID 162483021

About palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide

palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide (PubChem CID 162483021) has the molecular formula C41H28N4OPdS and a molecular weight of 731.19 g/mol. Its IUPAC name is palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide.

Molecular Properties

• Compound Name: palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide
• PubChem CID: 162483021
• Molecular Formula: C41H28N4OPdS
• Molecular Weight: 731.19 g/mol
• Exact Mass: 730.10
• IUPAC Name: palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide
• SMILES: Cc1cc(C)c(-c2cnn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6sc7ccccc7c6c4n5-c4ccccn4)ccc3)c2)c(C)c1.[Pd+2]
• InChI: InChI=1S/C41H28N4OS.Pd/c1-25-19-26(2)39(27(3)20-25)28-23-43-44(24-28)29-9-8-10-30(21-29)46-31-14-15-32-33-16-17-37-40(34-11-4-5-12-36(34)47-37)41(33)45(35(32)22-31)38-13-6-7-18-42-38;/h4-20,23-24H,1-3H3;/q-2;+2
• InChIKey: WNSFHUBMXXNNPE-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.19
LogP ≤ 5	10.71
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 palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide?

The IUPAC name of palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide (CID 162483021) is palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide.

What is the SMILES notation for palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide?

The canonical SMILES for palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide is Cc1cc(C)c(-c2cnn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6sc7ccccc7c6c4n5-c4ccccn4)ccc3)c2)c(C)c1.[Pd+2].

What is the InChIKey of palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide?

The InChIKey is WNSFHUBMXXNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4OS.Pd/c1-25-19-26(2)39(27(3)20-25)28-23-43-44(24-28)29-9-8-10-30(21-29)46-31-14-15-32-33-16-17-37-40(34-11-4-5-12-36(34)47-37)41(33)45(35(32)22-31)38-13-6-7-18-42-38;/h4-20,23-24H,1-3H3;/q-2;+2.

What are the key properties of palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide?

palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide has a molecular weight of 731.19 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide is sourced from PubChem (CID 162483021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).