2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)

C43H30N2OPtS — CID 162461805

About 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)

2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) (PubChem CID 162461805) has the molecular formula C43H30N2OPtS and a molecular weight of 817.87 g/mol. Its IUPAC name is 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+).

Molecular Properties

• Compound Name: 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)
• PubChem CID: 162461805
• Molecular Formula: C43H30N2OPtS
• Molecular Weight: 817.87 g/mol
• Exact Mass: 817.17
• IUPAC Name: 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)
• SMILES: Cc1cccc(C)c1-c1cc(Oc2[c-]c(C3(c4ccccn4)c4ccccc4Sc4ccccc43)ccc2)[c-]c(-c2ccccn2)c1.[Pt+2]
• InChI: InChI=1S/C43H30N2OS.Pt/c1-29-13-11-14-30(2)42(29)32-25-31(38-19-7-9-23-44-38)26-35(27-32)46-34-16-12-15-33(28-34)43(41-22-8-10-24-45-41)36-17-3-5-20-39(36)47-40-21-6-4-18-37(40)43;/h3-25,27H,1-2H3;/q-2;+2
• InChIKey: LYOBDNOGXDJVGN-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.87
LogP ≤ 5	10.66
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 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The IUPAC name of 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) (CID 162461805) is 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+).

What is the SMILES notation for 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The canonical SMILES for 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) is Cc1cccc(C)c1-c1cc(Oc2[c-]c(C3(c4ccccn4)c4ccccc4Sc4ccccc43)ccc2)[c-]c(-c2ccccn2)c1.[Pt+2].

What is the InChIKey of 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The InChIKey is LYOBDNOGXDJVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2OS.Pt/c1-29-13-11-14-30(2)42(29)32-25-31(38-19-7-9-23-44-38)26-35(27-32)46-34-16-12-15-33(28-34)43(41-22-8-10-24-45-41)36-17-3-5-20-39(36)47-40-21-6-4-18-37(40)43;/h3-25,27H,1-2H3;/q-2;+2.

What are the key properties of 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) has a molecular weight of 817.87 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) is sourced from PubChem (CID 162461805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).