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

C59H46BN5OPt-2 — CID 177090087

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

[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (PubChem CID 177090087) has the molecular formula C59H46BN5OPt-2 and a molecular weight of 1054.99 g/mol. Its IUPAC name is [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090087
• Molecular Formula: C59H46BN5OPt-2
• Molecular Weight: 1054.99 g/mol
• Exact Mass: 1054.40
• IUPAC Name: [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(N2B(c3ccccc3)N(c3cccc(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C([2H])([2H])[2H])cc6-c6ccc(C(C)(C)C)cc6)c6ccccc65)ccc4)n3)c3[c-]cccc32)c([2H])c1[2H]
• InChI: InChI=1S/C59H46BN5O.Pt/c1-42-38-50(43-20-8-5-9-21-43)58(51(39-42)44-34-36-45(37-35-44)59(2,3)4)63-41-62(52-28-14-15-29-53(52)63)48-26-18-27-49(40-48)66-57-33-19-32-56(61-57)65-55-31-17-16-30-54(55)64(47-24-12-7-13-25-47)60(65)46-22-10-6-11-23-46;/h5-30,32-39H,1-4H3;/q-2;/i1D3,7D,12D,13D,24D,25D
• InChIKey: HIIXGIKWTJBUFZ-ZUUIFLHISA-N
• XLogP: 13.91
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.99
LogP ≤ 5	13.91
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-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (CID 177090087) is [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

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

The canonical SMILES for [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(N2B(c3ccccc3)N(c3cccc(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C([2H])([2H])[2H])cc6-c6ccc(C(C)(C)C)cc6)c6ccccc65)ccc4)n3)c3[c-]cccc32)c([2H])c1[2H].

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

The InChIKey is HIIXGIKWTJBUFZ-ZUUIFLHISA-N. The full InChI is InChI=1S/C59H46BN5O.Pt/c1-42-38-50(43-20-8-5-9-21-43)58(51(39-42)44-34-36-45(37-35-44)59(2,3)4)63-41-62(52-28-14-15-29-53(52)63)48-26-18-27-49(40-48)66-57-33-19-32-56(61-57)65-55-31-17-16-30-54(55)64(47-24-12-7-13-25-47)60(65)46-22-10-6-11-23-46;/h5-30,32-39H,1-4H3;/q-2;/i1D3,7D,12D,13D,24D,25D;.

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

[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 1054.99 g/mol, XLogP of 13.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).