2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

C40H36N4OPt-2 — CID 168784515

About 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (PubChem CID 168784515) has the molecular formula C40H36N4OPt-2 and a molecular weight of 783.83 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• PubChem CID: 168784515
• Molecular Formula: C40H36N4OPt-2
• Molecular Weight: 783.83 g/mol
• Exact Mass: 783.25
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3)cc2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C40H36N4O.Pt/c1-39(2,3)28-22-29(40(4,5)6)24-31(23-28)43-21-20-42(27-43)30-12-11-13-32(25-30)45-33-17-18-35-34-14-7-8-15-36(34)44(37(35)26-33)38-16-9-10-19-41-38;/h7-24H,1-6H3;/q-2
• InChIKey: LMESGJYEGYJLAK-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.83
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (CID 168784515) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3)cc2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The InChIKey is LMESGJYEGYJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O.Pt/c1-39(2,3)28-22-29(40(4,5)6)24-31(23-28)43-21-20-42(27-43)30-12-11-13-32(25-30)45-33-17-18-35-34-14-7-8-15-36(34)44(37(35)26-33)38-16-9-10-19-41-38;/h7-24H,1-6H3;/q-2;.

What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum has a molecular weight of 783.83 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 168784515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).