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

C49H49N5OPt-2 — CID 171765663

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 171765663) has the molecular formula C49H49N5OPt-2 and a molecular weight of 923.07 g/mol. Its IUPAC name is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 171765663
• Molecular Formula: C49H49N5OPt-2
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.38
• IUPAC Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccn3)c3ccccc32)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[Pt]
• InChI: InChI=1S/C49H49N5O.Pt/c1-47(2,3)30-33-24-34(31-48(4,5)6)26-36(25-33)52-32-53(43-17-13-12-16-42(43)52)45-29-38(21-23-50-45)55-37-18-19-40-39-14-10-11-15-41(39)54(44(40)28-37)46-27-35(20-22-51-46)49(7,8)9;/h10-27H,30-31H2,1-9H3;/q-2;/i30D2,31D2
• InChIKey: UCDNXPBPQOREBN-DYYOWTGBSA-N
• XLogP: 11.46
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	11.46
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 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 171765663) is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]C([2H])(c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccn3)c3ccccc32)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[Pt].

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

The InChIKey is UCDNXPBPQOREBN-DYYOWTGBSA-N. The full InChI is InChI=1S/C49H49N5O.Pt/c1-47(2,3)30-33-24-34(31-48(4,5)6)26-36(25-33)52-32-53(43-17-13-12-16-42(43)52)45-29-38(21-23-50-45)55-37-18-19-40-39-14-10-11-15-41(39)54(44(40)28-37)46-27-35(20-22-51-46)49(7,8)9;/h10-27H,30-31H2,1-9H3;/q-2;/i30D2,31D2;.

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 923.07 g/mol, XLogP of 11.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171765663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).