5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)

C36H27N3OPtS — CID 176605883

About 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)

5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+) (PubChem CID 176605883) has the molecular formula C36H27N3OPtS and a molecular weight of 744.78 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+).

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)
• PubChem CID: 176605883
• Molecular Formula: C36H27N3OPtS
• Molecular Weight: 744.78 g/mol
• Exact Mass: 744.15
• IUPAC Name: 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)
• SMILES: CC(C)(C)c1ccc(-c2ccc([S-])c3nc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc23)cc1.[Pt+2]
• InChI: InChI=1S/C36H28N3OS.Pt/c1-36(2,3)24-13-11-23(12-14-24)26-17-19-32(41)35-29(26)18-20-34(38-35)40-25-15-16-28-27-8-4-5-9-30(27)39(31(28)22-25)33-10-6-7-21-37-33;/h4-21,41H,1-3H3;/q-1;+2/p-1
• InChIKey: IOJPOVGDIXTJAI-UHFFFAOYSA-M
• XLogP: 9.19
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)?

The IUPAC name of 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+) (CID 176605883) is 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+).

What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)?

The canonical SMILES for 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+) is CC(C)(C)c1ccc(-c2ccc([S-])c3nc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc23)cc1.[Pt+2].

What is the InChIKey of 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)?

The InChIKey is IOJPOVGDIXTJAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H28N3OS.Pt/c1-36(2,3)24-13-11-23(12-14-24)26-17-19-32(41)35-29(26)18-20-34(38-35)40-25-15-16-28-27-8-4-5-9-30(27)39(31(28)22-25)33-10-6-7-21-37-33;/h4-21,41H,1-3H3;/q-1;+2/p-1.

What are the key properties of 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+)?

5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+) has a molecular weight of 744.78 g/mol, XLogP of 9.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]quinoline-8-thiolate;platinum(2+) is sourced from PubChem (CID 176605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).