9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C52H48N4OPt-2 — CID 176775950

About 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum

9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 176775950) has the molecular formula C52H48N4OPt-2 and a molecular weight of 940.06 g/mol. Its IUPAC name is 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 176775950
• Molecular Formula: C52H48N4OPt-2
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.35
• IUPAC Name: 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(c4ccccc4)C4C5CC6CC(C5)CC4C6)ccn3)cc(C(C)(C)C)c2)c2ccccc21.[Pt]
• InChI: InChI=1S/C52H48N4O.Pt/c1-52(2,3)39-28-40(55-32-54(4)46-16-10-11-17-47(46)55)30-42(29-39)57-41-18-19-44-43-14-8-9-15-45(43)56(48(44)31-41)49-27-36(20-21-53-49)50(35-12-6-5-7-13-35)51-37-23-33-22-34(25-37)26-38(51)24-33;/h5-21,27-29,33-34,37-38,50-51H,22-26H2,1-4H3;/q-2
• InChIKey: PXAFYEGISHXCAB-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	11.64
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 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 176775950) is 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The canonical SMILES for 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(c4ccccc4)C4C5CC6CC(C5)CC4C6)ccn3)cc(C(C)(C)C)c2)c2ccccc21.[Pt].

What is the InChIKey of 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The InChIKey is PXAFYEGISHXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O.Pt/c1-52(2,3)39-28-40(55-32-54(4)46-16-10-11-17-47(46)55)30-42(29-39)57-41-18-19-44-43-14-8-9-15-45(43)56(48(44)31-41)49-27-36(20-21-53-49)50(35-12-6-5-7-13-35)51-37-23-33-22-34(25-37)26-38(51)24-33;/h5-21,27-29,33-34,37-38,50-51H,22-26H2,1-4H3;/q-2;.

What are the key properties of 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 940.06 g/mol, XLogP of 11.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-adamantyl(phenyl)methyl]-2-pyridinyl]-2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 176775950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).