[1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum

C55H38BN5OPt-2 — CID 177090100

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

[1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090100) has the molecular formula C55H38BN5OPt-2 and a molecular weight of 998.88 g/mol. Its IUPAC name is [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090100
• Molecular Formula: C55H38BN5OPt-2
• Molecular Weight: 998.88 g/mol
• Exact Mass: 998.33
• IUPAC Name: [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cccc(N5B(c6ccccc6)N(c6ccccc6)c6ccc[c-]c65)n4)ccc3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C55H38BN5O.Pt/c1-40-36-47(41-20-6-2-7-21-41)55(48(37-40)42-22-8-3-9-23-42)59-39-58(49-30-14-15-31-50(49)59)45-28-18-29-46(38-45)62-54-35-19-34-53(57-54)61-52-33-17-16-32-51(52)60(44-26-12-5-13-27-44)56(61)43-24-10-4-11-25-43;/h2-32,34-37H,1H3;/q-2;/i1D3,2D,6D,7D,20D,21D
• InChIKey: IKACGPPIAGUEDU-MWMPNKDLSA-N
• XLogP: 12.62
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.88
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (CID 177090100) is [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum.

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

The canonical SMILES for [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cccc(N5B(c6ccccc6)N(c6ccccc6)c6ccc[c-]c65)n4)ccc3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is IKACGPPIAGUEDU-MWMPNKDLSA-N. The full InChI is InChI=1S/C55H38BN5O.Pt/c1-40-36-47(41-20-6-2-7-21-41)55(48(37-40)42-22-8-3-9-23-42)59-39-58(49-30-14-15-31-50(49)59)45-28-18-29-46(38-45)62-54-35-19-34-53(57-54)61-52-33-17-16-32-51(52)60(44-26-12-5-13-27-44)56(61)43-24-10-4-11-25-43;/h2-32,34-37H,1H3;/q-2;/i1D3,2D,6D,7D,20D,21D;.

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

[1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 998.88 g/mol, XLogP of 12.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).