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

C67H61N4OPt-3 — CID 164727337

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

2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum (PubChem CID 164727337) has the molecular formula C67H61N4OPt-3 and a molecular weight of 1138.36 g/mol. Its IUPAC name is 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum
• PubChem CID: 164727337
• Molecular Formula: C67H61N4OPt-3
• Molecular Weight: 1138.36 g/mol
• Exact Mass: 1137.48
• IUPAC Name: 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc(-c8cccc(C(C)(C)C)c8)cc76)ccc5)ccc4c4cc(-c5ccccc5)ccc43)cc2C)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C67H61N4O.Pt/c1-44-33-64(68-42-59(44)46-21-15-12-16-22-46)71-60-31-27-48(45-19-13-11-14-20-45)35-58(60)57-30-29-56(41-62(57)71)72-55-26-18-25-53(40-55)69-43-70(54-38-51(66(5,6)7)37-52(39-54)67(8,9)10)61-32-28-49(36-63(61)69)47-23-17-24-50(34-47)65(2,3)4;/h11-39,42-43H,1-10H3;/q-3;/i12D,15D,16D,21D,22D
• InChIKey: CXEWDYSNYFYLQI-KAEJXGEFSA-N
• XLogP: 18.18
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.36
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum (CID 164727337) is 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum.

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

The canonical SMILES for 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc(-c8cccc(C(C)(C)C)c8)cc76)ccc5)ccc4c4cc(-c5ccccc5)ccc43)cc2C)c([2H])c1[2H].[Pt].

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

The InChIKey is CXEWDYSNYFYLQI-KAEJXGEFSA-N. The full InChI is InChI=1S/C67H61N4O.Pt/c1-44-33-64(68-42-59(44)46-21-15-12-16-22-46)71-60-31-27-48(45-19-13-11-14-20-45)35-58(60)57-30-29-56(41-62(57)71)72-55-26-18-25-53(40-55)69-43-70(54-38-51(66(5,6)7)37-52(39-54)67(8,9)10)61-32-28-49(36-63(61)69)47-23-17-24-50(34-47)65(2,3)4;/h11-39,42-43H,1-10H3;/q-3;/i12D,15D,16D,21D,22D;.

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

2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum has a molecular weight of 1138.36 g/mol, XLogP of 18.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 164727337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).