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

C47H45N5OPt-2 — CID 171765222

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

6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171765222) has the molecular formula C47H45N5OPt-2 and a molecular weight of 895.01 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171765222
• Molecular Formula: C47H45N5OPt-2
• Molecular Weight: 895.01 g/mol
• Exact Mass: 894.35
• IUPAC Name: 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C([2H])([2H])C(C)C)ccn4)ccn3)c3ccccc32)c1)C(C)C.[Pt]
• InChI: InChI=1S/C47H45N5O.Pt/c1-31(2)23-33-11-10-12-36(25-33)50-30-51(43-14-9-8-13-42(43)50)45-29-38(20-22-48-45)53-37-16-17-39-40-27-35(47(5,6)7)15-18-41(40)52(44(39)28-37)46-26-34(19-21-49-46)24-32(3)4;/h8-22,25-27,31-32H,23-24H2,1-7H3;/q-2;/i23D2,24D2
• InChIKey: JSCVUGODWOQGKA-FOSBSIBOSA-N
• XLogP: 10.68
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.01
LogP ≤ 5	10.68
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 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171765222) is 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]C([2H])(c1cccc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C([2H])([2H])C(C)C)ccn4)ccn3)c3ccccc32)c1)C(C)C.[Pt].

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

The InChIKey is JSCVUGODWOQGKA-FOSBSIBOSA-N. The full InChI is InChI=1S/C47H45N5O.Pt/c1-31(2)23-33-11-10-12-36(25-33)50-30-51(43-14-9-8-13-42(43)50)45-29-38(20-22-48-45)53-37-16-17-39-40-27-35(47(5,6)7)15-18-41(40)52(44(39)28-37)46-26-34(19-21-49-46)24-32(3)4;/h8-22,25-27,31-32H,23-24H2,1-7H3;/q-2;/i23D2,24D2;.

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

6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 895.01 g/mol, XLogP of 10.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).