2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)

C53H46N4OPtS — CID 171429153

About 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)

2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) (PubChem CID 171429153) has the molecular formula C53H46N4OPtS and a molecular weight of 982.12 g/mol. Its IUPAC name is 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+).

Molecular Properties

• Compound Name: 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)
• PubChem CID: 171429153
• Molecular Formula: C53H46N4OPtS
• Molecular Weight: 982.12 g/mol
• Exact Mass: 981.30
• IUPAC Name: 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)
• SMILES: Cc1cc(C)c(-c2cc(Oc3[c-]c(C4(c5ccccn5)c5ccccc5Sc5ccccc54)ccc3)[c-]c(-n3cc(-c4c(C(C)C)cccc4C(C)C)nn3)c2)c(C)c1.[Pt+2]
• InChI: InChI=1S/C53H46N4OS.Pt/c1-33(2)43-18-15-19-44(34(3)4)52(43)47-32-57(56-55-47)40-28-38(51-36(6)26-35(5)27-37(51)7)29-42(31-40)58-41-17-14-16-39(30-41)53(50-24-12-13-25-54-50)45-20-8-10-22-48(45)59-49-23-11-9-21-46(49)53;/h8-29,32-34H,1-7H3;/q-2;+2
• InChIKey: KFXFFUYQGFFYAV-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.12
LogP ≤ 5	13.41
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-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The IUPAC name of 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) (CID 171429153) is 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+).

What is the SMILES notation for 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The canonical SMILES for 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) is Cc1cc(C)c(-c2cc(Oc3[c-]c(C4(c5ccccn5)c5ccccc5Sc5ccccc54)ccc3)[c-]c(-n3cc(-c4c(C(C)C)cccc4C(C)C)nn3)c2)c(C)c1.[Pt+2].

What is the InChIKey of 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

The InChIKey is KFXFFUYQGFFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4OS.Pt/c1-33(2)43-18-15-19-44(34(3)4)52(43)47-32-57(56-55-47)40-28-38(51-36(6)26-35(5)27-37(51)7)29-42(31-40)58-41-17-14-16-39(30-41)53(50-24-12-13-25-54-50)45-20-8-10-22-48(45)59-49-23-11-9-21-46(49)53;/h8-29,32-34H,1-7H3;/q-2;+2.

What are the key properties of 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+)?

2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) has a molecular weight of 982.12 g/mol, XLogP of 13.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]thioxanthen-9-yl]pyridine;platinum(2+) is sourced from PubChem (CID 171429153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).