2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C74H74N4OPt-2 — CID 171428463

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

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 171428463) has the molecular formula C74H74N4OPt-2 and a molecular weight of 1235.54 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 171428463
• Molecular Formula: C74H74N4OPt-2
• Molecular Weight: 1235.54 g/mol
• Exact Mass: 1234.58
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C74H74N4O.Pt/c1-70(2,3)52-31-28-48(29-32-52)50-30-35-65-67(40-50)76(57-24-21-25-58(45-57)79-59-33-34-61-60-26-19-20-27-64(60)78(66(61)46-59)68-44-53(36-37-75-68)71(4,5)6)47-77(65)69-62(49-22-17-16-18-23-49)42-56(74(13,14)15)43-63(69)51-38-54(72(7,8)9)41-55(39-51)73(10,11)12;/h16-44H,1-15H3;/q-2;/i16D,17D,18D,22D,23D
• InChIKey: APWVKWIIZOSUKS-CEMDWWJNSA-N
• XLogP: 19.08
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.54
LogP ≤ 5	19.08
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 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 171428463) is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H].[Pt].

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

The InChIKey is APWVKWIIZOSUKS-CEMDWWJNSA-N. The full InChI is InChI=1S/C74H74N4O.Pt/c1-70(2,3)52-31-28-48(29-32-52)50-30-35-65-67(40-50)76(57-24-21-25-58(45-57)79-59-33-34-61-60-26-19-20-27-64(60)78(66(61)46-59)68-44-53(36-37-75-68)71(4,5)6)47-77(65)69-62(49-22-17-16-18-23-49)42-56(74(13,14)15)43-63(69)51-38-54(72(7,8)9)41-55(39-51)73(10,11)12;/h16-44H,1-15H3;/q-2;/i16D,17D,18D,22D,23D;.

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

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1235.54 g/mol, XLogP of 19.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).