9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C52H54N4OPt-2 — CID 171427704

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 171427704) has the molecular formula C52H54N4OPt-2 and a molecular weight of 946.11 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 171427704
• Molecular Formula: C52H54N4OPt-2
• Molecular Weight: 946.11 g/mol
• Exact Mass: 945.40
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(C(C)(C)C)cc(C(C)(C)C)cc6C(C)(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C52H54N4O.Pt/c1-49(2,3)34-26-27-53-47(30-34)56-43-21-14-13-20-39(43)40-25-24-38(32-46(40)56)57-37-19-17-18-36(31-37)54-33-55(45-23-16-15-22-44(45)54)48-41(51(7,8)9)28-35(50(4,5)6)29-42(48)52(10,11)12;/h13-30H,1-12H3;/q-2
• InChIKey: RHJCEVHGXBDBOB-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.11
LogP ≤ 5	12.78
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-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 171427704) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(C(C)(C)C)cc(C(C)(C)C)cc6C(C)(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].

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

The InChIKey is RHJCEVHGXBDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4O.Pt/c1-49(2,3)34-26-27-53-47(30-34)56-43-21-14-13-20-39(43)40-25-24-38(32-46(40)56)57-37-19-17-18-36(31-37)54-33-55(45-23-16-15-22-44(45)54)48-41(51(7,8)9)28-35(50(4,5)6)29-42(48)52(10,11)12;/h13-30H,1-12H3;/q-2;.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 946.11 g/mol, XLogP of 12.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171427704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).