[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum

C66H54BN5OPt — CID 177090053

About [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum

[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090053) has the molecular formula C66H54BN5OPt and a molecular weight of 1154.17 g/mol. Its IUPAC name is [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090053
• Molecular Formula: C66H54BN5OPt
• Molecular Weight: 1154.17 g/mol
• Exact Mass: 1153.50
• IUPAC Name: [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3ccc(C([2H])([2H])[2H])c(Oc4nc(N5B(c6ccccc6)N(c6ccccc6)c6ccccc65)ccc4-c4c([2H])c([2H])c([2H])c([2H])c4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H54BN5O.Pt/c1-46-23-15-16-32-54(46)57-41-42-63(72-61-38-20-19-37-60(61)71(52-30-13-8-14-31-52)67(72)51-28-11-7-12-29-51)68-65(57)73-62-44-53(40-39-47(62)2)69-45-70(59-36-18-17-35-58(59)69)64-55(48-24-9-6-10-25-48)33-22-34-56(64)49-26-21-27-50(43-49)66(3,4)5;/h6-44H,1-5H3;/i1D3,2D3,6D,9D,10D,15D,16D,23D,24D,25D,32D
• InChIKey: LRMYPPLIAODKQY-VPBVKTOASA-N
• XLogP: 16.29
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.17
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (CID 177090053) is [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2-n2c(=[Pt])n(-c3ccc(C([2H])([2H])[2H])c(Oc4nc(N5B(c6ccccc6)N(c6ccccc6)c6ccccc65)ccc4-c4c([2H])c([2H])c([2H])c([2H])c4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is LRMYPPLIAODKQY-VPBVKTOASA-N. The full InChI is InChI=1S/C66H54BN5O.Pt/c1-46-23-15-16-32-54(46)57-41-42-63(72-61-38-20-19-37-60(61)71(52-30-13-8-14-31-52)67(72)51-28-11-7-12-29-51)68-65(57)73-62-44-53(40-39-47(62)2)69-45-70(59-36-18-17-35-58(59)69)64-55(48-24-9-6-10-25-48)33-22-34-56(64)49-26-21-27-50(43-49)66(3,4)5;/h6-44H,1-5H3;/i1D3,2D3,6D,9D,10D,15D,16D,23D,24D,25D,32D;.

What are the key properties of [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum?

[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1154.17 g/mol, XLogP of 16.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).