2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

C47H38N4OPt-2 — CID 171581749

About 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171581749) has the molecular formula C47H38N4OPt-2 and a molecular weight of 869.93 g/mol. Its IUPAC name is 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171581749
• Molecular Formula: C47H38N4OPt-2
• Molecular Weight: 869.93 g/mol
• Exact Mass: 869.27
• IUPAC Name: 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)c2ccccc21.[Pt]
• InChI: InChI=1S/C47H38N4O.Pt/c1-49-30-50(44-17-8-7-16-43(44)49)37-12-9-13-38(28-37)52-39-18-19-41-40-14-5-6-15-42(40)51(45(41)29-39)46-27-34(20-21-48-46)47(33-10-3-2-4-11-33)35-23-31-22-32(25-35)26-36(47)24-31;/h2-21,27,31-32,35-36H,22-26H2,1H3;/q-2
• InChIKey: GNXBJXIENZODPN-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.93
LogP ≤ 5	9.88
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-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171581749) is 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)c2ccccc21.[Pt].

What is the InChIKey of 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is GNXBJXIENZODPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4O.Pt/c1-49-30-50(44-17-8-7-16-43(44)49)37-12-9-13-38(28-37)52-39-18-19-41-40-14-5-6-15-42(40)51(45(41)29-39)46-27-34(20-21-48-46)47(33-10-3-2-4-11-33)35-23-31-22-32(25-35)26-36(47)24-31;/h2-21,27,31-32,35-36H,22-26H2,1H3;/q-2;.

What are the key properties of 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 869.93 g/mol, XLogP of 9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171581749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).