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

C54H59N5OPt-2 — CID 171765376

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171765376) has the molecular formula C54H59N5OPt-2 and a molecular weight of 995.21 g/mol. Its IUPAC name is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171765376
• Molecular Formula: C54H59N5OPt-2
• Molecular Weight: 995.21 g/mol
• Exact Mass: 994.48
• IUPAC Name: 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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([2H])([2H])C(C)(C)C)ccn4)ccn3)c3ccc(C(C)(C)C)cc32)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[Pt]
• InChI: InChI=1S/C54H59N5O.Pt/c1-51(2,3)32-36-21-23-56-50(28-36)59-45-16-14-13-15-43(45)44-19-18-41(30-47(44)59)60-42-22-24-55-49(31-42)58-35-57(48-29-39(54(10,11)12)17-20-46(48)58)40-26-37(33-52(4,5)6)25-38(27-40)34-53(7,8)9;/h13-29H,32-34H2,1-12H3;/q-2;/i32D2,33D2,34D2
• InChIKey: PTHMRUSJVISPSU-CCJWVIIOSA-N
• XLogP: 13.05
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.21
LogP ≤ 5	13.05
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]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171765376) is 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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([2H])([2H])C(C)(C)C)ccn4)ccn3)c3ccc(C(C)(C)C)cc32)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]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is PTHMRUSJVISPSU-CCJWVIIOSA-N. The full InChI is InChI=1S/C54H59N5O.Pt/c1-51(2,3)32-36-21-23-56-50(28-36)59-45-16-14-13-15-43(45)44-19-18-41(30-47(44)59)60-42-22-24-55-49(31-42)58-35-57(48-29-39(54(10,11)12)17-20-46(48)58)40-26-37(33-52(4,5)6)25-38(27-40)34-53(7,8)9;/h13-29H,32-34H2,1-12H3;/q-2;/i32D2,33D2,34D2;.

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

2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 995.21 g/mol, XLogP of 13.05, 8 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]-5-tert-butyl-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171765376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).