9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum

C49H41N5OPt-2 — CID 171765616

About 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum (PubChem CID 171765616) has the molecular formula C49H41N5OPt-2 and a molecular weight of 912.99 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum
• PubChem CID: 171765616
• Molecular Formula: C49H41N5OPt-2
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.31
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum
• SMILES: [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)cnc3)c3ccccc32)c1)C(C)C.[Pt]
• InChI: InChI=1S/C49H41N5O.Pt/c1-33(2)24-34-12-11-15-38(25-34)52-32-53(46-17-10-9-16-45(46)52)39-28-41(31-50-30-39)55-40-19-20-42-43-26-36(35-13-7-6-8-14-35)18-21-44(43)54(47(42)29-40)48-27-37(22-23-51-48)49(3,4)5;/h6-23,25-27,30-31,33H,24H2,1-5H3;/q-2;/i24D2
• InChIKey: MGIYTHVDKIIRGC-DWMDYSFISA-N
• XLogP: 11.15
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	11.15
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum (CID 171765616) is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum is [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)cnc3)c3ccccc32)c1)C(C)C.[Pt].

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

The InChIKey is MGIYTHVDKIIRGC-DWMDYSFISA-N. The full InChI is InChI=1S/C49H41N5O.Pt/c1-33(2)24-34-12-11-15-38(25-34)52-32-53(46-17-10-9-16-45(46)52)39-28-41(31-50-30-39)55-40-19-20-42-43-26-36(35-13-7-6-8-14-35)18-21-44(43)54(47(42)29-40)48-27-37(22-23-51-48)49(3,4)5;/h6-23,25-27,30-31,33H,24H2,1-5H3;/q-2;/i24D2;.

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

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum has a molecular weight of 912.99 g/mol, XLogP of 11.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-6-phenyl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171765616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).