[1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

C69H58BN5OPt — CID 177090367

About [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

[1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090367) has the molecular formula C69H58BN5OPt and a molecular weight of 1182.17 g/mol. Its IUPAC name is [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090367
• Molecular Formula: C69H58BN5OPt
• Molecular Weight: 1182.17 g/mol
• Exact Mass: 1181.46
• IUPAC Name: [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])([2H])c1ccccc1-c1ccc(N2B3c4ccccc4-c4ccccc4N3c3ccccc32)nc1Oc1cccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3ccccc32)c1
• InChI: InChI=1S/C69H58BN5O.Pt/c1-46-22-11-12-27-53(46)56-40-41-65(75-64-35-20-19-34-63(64)74-60-31-16-14-29-55(60)54-28-13-15-30-59(54)70(74)75)71-67(56)76-52-26-21-25-51(44-52)72-45-73(62-33-18-17-32-61(62)72)66-57(47-23-9-8-10-24-47)42-50(69(5,6)7)43-58(66)48-36-38-49(39-37-48)68(2,3)4;/h8-44H,1-7H3;/i1D3
• InChIKey: RGMUCPIIJPSZBG-NIIDSAIPSA-N
• XLogP: 17.26
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.17
LogP ≤ 5	17.26
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-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 177090367) is [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])([2H])c1ccccc1-c1ccc(N2B3c4ccccc4-c4ccccc4N3c3ccccc32)nc1Oc1cccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3ccccc32)c1.

What is the InChIKey of [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is RGMUCPIIJPSZBG-NIIDSAIPSA-N. The full InChI is InChI=1S/C69H58BN5O.Pt/c1-46-22-11-12-27-53(46)56-40-41-65(75-64-35-20-19-34-63(64)74-60-31-16-14-29-55(60)54-28-13-15-30-59(54)70(74)75)71-67(56)76-52-26-21-25-51(44-52)72-45-73(62-33-18-17-32-61(62)72)66-57(47-23-9-8-10-24-47)42-50(69(5,6)7)43-58(66)48-36-38-49(39-37-48)68(2,3)4;/h8-44H,1-7H3;/i1D3;.

What are the key properties of [1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

[1-[4-tert-butyl-2-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1182.17 g/mol, XLogP of 17.26, 9 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-(4-tert-butylphenyl)-6-phenylphenyl]-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-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).