[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

C59H46BN5OPt — CID 177090374

About [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090374) has the molecular formula C59H46BN5OPt and a molecular weight of 1053.98 g/mol. Its IUPAC name is [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090374
• Molecular Formula: C59H46BN5OPt
• Molecular Weight: 1053.98 g/mol
• Exact Mass: 1053.39
• IUPAC Name: [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc3c1n2B(c1ccccc1)N3c1cccc(Oc2cccc(-n3c(=[Pt])n(-c4c(-c5ccccc5)cc(C([2H])([2H])[2H])cc4-c4ccc(C(C)(C)C)cc4)c4ccccc43)c2)n1
• InChI: InChI=1S/C59H46BN5O.Pt/c1-40-36-49(41-18-7-5-8-19-41)57(50(37-40)42-32-34-43(35-33-42)59(2,3)4)63-39-62(52-27-13-14-28-53(52)63)45-22-15-23-46(38-45)66-56-31-17-30-55(61-56)64-54-29-16-25-48-47-24-11-12-26-51(47)65(58(48)54)60(64)44-20-9-6-10-21-44;/h5-38H,1-4H3;/i1D3,11D,12D,24D,26D
• InChIKey: ILOSHMXYKAMTBG-MYYKBQBVSA-N
• XLogP: 14.13
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.98
LogP ≤ 5	14.13
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-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 177090374) is [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc3c1n2B(c1ccccc1)N3c1cccc(Oc2cccc(-n3c(=[Pt])n(-c4c(-c5ccccc5)cc(C([2H])([2H])[2H])cc4-c4ccc(C(C)(C)C)cc4)c4ccccc43)c2)n1.

What is the InChIKey of [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

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

What are the key properties of [1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1053.98 g/mol, XLogP of 14.13, 9 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-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).