[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum

C69H58BN5OPt — CID 177089917

About [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum

[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177089917) has the molecular formula C69H58BN5OPt and a molecular weight of 1189.21 g/mol. Its IUPAC name is [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177089917
• Molecular Formula: C69H58BN5OPt
• Molecular Weight: 1189.21 g/mol
• Exact Mass: 1188.50
• IUPAC Name: [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c(=[Pt])n(-c3ccc(-c4ccccc4C([2H])([2H])C(C)C)c(Oc4cc(C([2H])([2H])[2H])cc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)n4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C69H58BN5O.Pt/c1-46(2)41-50-23-10-11-24-53(50)58-40-39-52(72-45-73(62-32-17-16-31-61(62)72)68-54(48-21-8-7-9-22-48)27-20-28-55(68)49-35-37-51(38-36-49)69(4,5)6)44-65(58)76-67-43-47(3)42-66(71-67)75-64-34-19-18-33-63(64)74-60-30-15-13-26-57(60)56-25-12-14-29-59(56)70(74)75;/h7-40,42-44,46H,41H2,1-6H3;/i3D3,7D,8D,9D,21D,22D,41D2
• InChIKey: XSZKOMOLZORIIG-YYRCASQKSA-N
• XLogP: 17.16
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.21
LogP ≤ 5	17.16
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-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum (CID 177089917) is [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-n2c(=[Pt])n(-c3ccc(-c4ccccc4C([2H])([2H])C(C)C)c(Oc4cc(C([2H])([2H])[2H])cc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)n4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is XSZKOMOLZORIIG-YYRCASQKSA-N. The full InChI is InChI=1S/C69H58BN5O.Pt/c1-46(2)41-50-23-10-11-24-53(50)58-40-39-52(72-45-73(62-32-17-16-31-61(62)72)68-54(48-21-8-7-9-22-48)27-20-28-55(68)49-35-37-51(38-36-49)69(4,5)6)44-65(58)76-67-43-47(3)42-66(71-67)75-64-34-19-18-33-63(64)74-60-30-15-13-26-57(60)56-25-12-14-29-59(56)70(74)75;/h7-40,42-44,46H,41H2,1-6H3;/i3D3,7D,8D,9D,21D,22D,41D2;.

What are the key properties of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1189.21 g/mol, XLogP of 17.16, 11 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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177089917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).