3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

C45H35N4O2Pt- — CID 162465358

About 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465358) has the molecular formula C45H35N4O2Pt- and a molecular weight of 858.88 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465358
• Molecular Formula: C45H35N4O2Pt-
• Molecular Weight: 858.88 g/mol
• Exact Mass: 858.24
• IUPAC Name: 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: CC(C)(C)N1[OH+]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(-c4ccccc4-c4ccccc4)ccn3)ccc2)c2ccccc21.[Pt]
• InChI: InChI=1S/C45H34N4O2.Pt/c1-45(2,3)49-42-23-12-11-22-41(42)48(51-49)33-16-13-17-34(29-33)50-35-24-25-39-38-20-9-10-21-40(38)47(43(39)30-35)44-28-32(26-27-46-44)37-19-8-7-18-36(37)31-14-5-4-6-15-31;/h4-28H,1-3H3;/q-2;/p+1
• InChIKey: MYGNGUDSKKNKFE-UHFFFAOYSA-O
• XLogP: 11.50
• TPSA: 46.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.88
LogP ≤ 5	11.50
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465358) is 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is CC(C)(C)N1[OH+]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(-c4ccccc4-c4ccccc4)ccn3)ccc2)c2ccccc21.[Pt].

What is the InChIKey of 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is MYGNGUDSKKNKFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H34N4O2.Pt/c1-45(2,3)49-42-23-12-11-22-41(42)48(51-49)33-16-13-17-34(29-33)50-35-24-25-39-38-20-9-10-21-40(38)47(43(39)30-35)44-28-32(26-27-46-44)37-19-8-7-18-36(37)31-14-5-4-6-15-31;/h4-28H,1-3H3;/q-2;/p+1.

What are the key properties of 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 858.88 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[[9-[4-(2-phenylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).