[1-[2-(3-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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum

C66H52BN5OPt — CID 177090378

About [1-[2-(3-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)-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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090378) has the molecular formula C66H52BN5OPt and a molecular weight of 1152.16 g/mol. Its IUPAC name is [1-[2-(3-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)-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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090378
• Molecular Formula: C66H52BN5OPt
• Molecular Weight: 1152.16 g/mol
• Exact Mass: 1151.49
• IUPAC Name: [1-[2-(3-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)-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(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)ccc4-c4c([2H])c([2H])c([2H])c([2H])c4C([2H])([2H])[2H])c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H52BN5O.Pt/c1-44-21-9-10-26-50(44)55-39-40-63(72-61-36-18-17-35-60(61)71-57-32-14-12-28-54(57)53-27-11-13-31-56(53)67(71)72)68-65(55)73-62-42-49(38-37-45(62)2)69-43-70(59-34-16-15-33-58(59)69)64-51(46-22-7-6-8-23-46)29-20-30-52(64)47-24-19-25-48(41-47)66(3,4)5;/h6-42H,1-5H3;/i1D3,2D3,6D,7D,8D,9D,10D,21D,22D,23D,26D
• InChIKey: YQEJNQMUVQVJNW-DAAHTNIQSA-N
• XLogP: 16.27
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.16
LogP ≤ 5	16.27
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-(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)-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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum (CID 177090378) is [1-[2-(3-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)-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-(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)-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-(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)-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(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is YQEJNQMUVQVJNW-DAAHTNIQSA-N. The full InChI is InChI=1S/C66H52BN5O.Pt/c1-44-21-9-10-26-50(44)55-39-40-63(72-61-36-18-17-35-60(61)71-57-32-14-12-28-54(57)53-27-11-13-31-56(53)67(71)72)68-65(55)73-62-42-49(38-37-45(62)2)69-43-70(59-34-16-15-33-58(59)69)64-51(46-22-7-6-8-23-46)29-20-30-52(64)47-24-19-25-48(41-47)66(3,4)5;/h6-42H,1-5H3;/i1D3,2D3,6D,7D,8D,9D,10D,21D,22D,23D,26D;.

What are the key properties of [1-[2-(3-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)-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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1152.16 g/mol, XLogP of 16.27, 10 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-(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)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).