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

C54H36BN5OPt — CID 177090330

About [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum

[1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090330) has the molecular formula C54H36BN5OPt and a molecular weight of 981.84 g/mol. Its IUPAC name is [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090330
• Molecular Formula: C54H36BN5OPt
• Molecular Weight: 981.84 g/mol
• Exact Mass: 981.30
• IUPAC Name: [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4cccc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)n4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C54H36BN5O.Pt/c1-3-18-38(19-4-1)42-26-16-27-43(39-20-5-2-6-21-39)54(42)58-37-57(48-30-11-12-31-49(48)58)40-22-15-23-41(36-40)61-53-35-17-34-52(56-53)60-51-33-14-13-32-50(51)59-47-29-10-8-25-45(47)44-24-7-9-28-46(44)55(59)60;/h1-36H;/i1D,3D,4D,18D,19D
• InChIKey: YNIXOLMNNSBXAW-NTMAYFFHSA-N
• XLogP: 12.69
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.84
LogP ≤ 5	12.69
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-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum (CID 177090330) is [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4cccc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)n4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is YNIXOLMNNSBXAW-NTMAYFFHSA-N. The full InChI is InChI=1S/C54H36BN5O.Pt/c1-3-18-38(19-4-1)42-26-16-27-43(39-20-5-2-6-21-39)54(42)58-37-57(48-30-11-12-31-49(48)58)40-22-15-23-41(36-40)61-53-35-17-34-52(56-53)60-51-33-14-13-32-50(51)59-47-29-10-8-25-45(47)44-24-7-9-28-46(44)55(59)60;/h1-36H;/i1D,3D,4D,18D,19D;.

What are the key properties of [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

[1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 981.84 g/mol, XLogP of 12.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[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)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).