4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)

C48H40N2OPtS — CID 162461884

About 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)

4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+) (PubChem CID 162461884) has the molecular formula C48H40N2OPtS and a molecular weight of 888.01 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+).

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)
• PubChem CID: 162461884
• Molecular Formula: C48H40N2OPtS
• Molecular Weight: 888.01 g/mol
• Exact Mass: 887.25
• IUPAC Name: 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)
• SMILES: Cc1cc(C)c(-c2cc(Oc3[c-]c(C4(c5ccccn5)c5ccccc5Sc5ccccc54)ccc3)[c-]c(-c3cc(C(C)(C)C)ccn3)c2)c(C)c1.[Pt+2]
• InChI: InChI=1S/C48H40N2OS.Pt/c1-31-24-32(2)46(33(3)25-31)35-26-34(42-30-36(21-23-49-42)47(4,5)6)27-39(28-35)51-38-15-13-14-37(29-38)48(45-20-11-12-22-50-45)40-16-7-9-18-43(40)52-44-19-10-8-17-41(44)48;/h7-26,28,30H,1-6H3;/q-2;+2
• InChIKey: PGOPDLPHTHTADF-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.01
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)?

The IUPAC name of 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+) (CID 162461884) is 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+).

What is the SMILES notation for 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)?

The canonical SMILES for 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+) is Cc1cc(C)c(-c2cc(Oc3[c-]c(C4(c5ccccn5)c5ccccc5Sc5ccccc54)ccc3)[c-]c(-c3cc(C(C)(C)C)ccn3)c2)c(C)c1.[Pt+2].

What is the InChIKey of 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)?

The InChIKey is PGOPDLPHTHTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2OS.Pt/c1-31-24-32(2)46(33(3)25-31)35-26-34(42-30-36(21-23-49-42)47(4,5)6)27-39(28-35)51-38-15-13-14-37(29-38)48(45-20-11-12-22-50-45)40-16-7-9-18-43(40)52-44-19-10-8-17-41(44)48;/h7-26,28,30H,1-6H3;/q-2;+2.

What are the key properties of 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+)?

4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+) has a molecular weight of 888.01 g/mol, XLogP of 12.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)benzene-2-id-1-yl]oxy-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]pyridine;platinum(2+) is sourced from PubChem (CID 162461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).