2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

C66H49N5OPt-2 — CID 171609446

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171609446) has the molecular formula C66H49N5OPt-2 and a molecular weight of 1134.30 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171609446
• Molecular Formula: C66H49N5OPt-2
• Molecular Weight: 1134.30 g/mol
• Exact Mass: 1133.43
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4cc(C([2H])(C)C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C66H49N5O.Pt/c1-44(66(2,3)4)47-37-38-67-64(39-47)71-60-36-33-49(70-58-29-13-11-25-54(58)55-26-12-14-30-59(55)70)41-57(60)56-35-34-51(42-63(56)71)72-50-24-17-23-48(40-50)68-43-69(62-32-16-15-31-61(62)68)65-52(45-19-7-5-8-20-45)27-18-28-53(65)46-21-9-6-10-22-46;/h5-39,41,44H,1-4H3;/q-2;/i5D,6D,7D,8D,9D,10D,19D,20D,21D,22D,44D
• InChIKey: IIWSPUUGKJHGOJ-IPPZUGJHSA-N
• XLogP: 16.17
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.30
LogP ≤ 5	16.17
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-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171609446) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-n6c7ccccc7c7ccccc76)ccc4n5-c4cc(C([2H])(C)C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].

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

The InChIKey is IIWSPUUGKJHGOJ-IPPZUGJHSA-N. The full InChI is InChI=1S/C66H49N5O.Pt/c1-44(66(2,3)4)47-37-38-67-64(39-47)71-60-36-33-49(70-58-29-13-11-25-54(58)55-26-12-14-30-59(55)70)41-57(60)56-35-34-51(42-63(56)71)72-50-24-17-23-48(40-50)68-43-69(62-32-16-15-31-61(62)68)65-52(45-19-7-5-8-20-45)27-18-28-53(65)46-21-9-6-10-22-46;/h5-39,41,44H,1-4H3;/q-2;/i5D,6D,7D,8D,9D,10D,19D,20D,21D,22D,44D;.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1134.30 g/mol, XLogP of 16.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-carbazol-9-yl-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).