[1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

C78H70BN5OPt — CID 177090360

About [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

[1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090360) has the molecular formula C78H70BN5OPt and a molecular weight of 1301.35 g/mol. Its IUPAC name is [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090360
• Molecular Formula: C78H70BN5OPt
• Molecular Weight: 1301.35 g/mol
• Exact Mass: 1300.54
• IUPAC Name: [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])(c1ccccc1-c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)cc1Oc1cccc(N2B(c3ccccc3)N(c3ccccc3)c3ccccc32)n1)C(C)C
• InChI: InChI=1S/C78H70BN5O.Pt/c1-54(2)46-57-32-21-22-37-65(57)66-45-44-64(52-73(66)85-75-43-27-42-74(80-75)84-72-41-26-25-40-71(72)83(63-35-19-12-20-36-63)79(84)62-33-17-11-18-34-62)81-53-82(70-39-24-23-38-69(70)81)76-67(56-30-15-10-16-31-56)50-61(78(6,7)8)51-68(76)59-47-58(55-28-13-9-14-29-55)48-60(49-59)77(3,4)5;/h9-45,47-52,54H,46H2,1-8H3;/i46D2
• InChIKey: RYIIHEDNVYZJKH-OYCNSTCRSA-N
• XLogP: 19.83
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.35
LogP ≤ 5	19.83
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-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 177090360) is [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])(c1ccccc1-c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)cc1Oc1cccc(N2B(c3ccccc3)N(c3ccccc3)c3ccccc32)n1)C(C)C.

What is the InChIKey of [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is RYIIHEDNVYZJKH-OYCNSTCRSA-N. The full InChI is InChI=1S/C78H70BN5O.Pt/c1-54(2)46-57-32-21-22-37-65(57)66-45-44-64(52-73(66)85-75-43-27-42-74(80-75)84-72-41-26-25-40-71(72)83(63-35-19-12-20-36-63)79(84)62-33-17-11-18-34-62)81-53-82(70-39-24-23-38-69(70)81)76-67(56-30-15-10-16-31-56)50-61(78(6,7)8)51-68(76)59-47-58(55-28-13-9-14-29-55)48-60(49-59)77(3,4)5;/h9-45,47-52,54H,46H2,1-8H3;/i46D2;.

What are the key properties of [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

[1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1301.35 g/mol, XLogP of 19.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).