benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate

C121H117Cl2F3N9O6Pt2S-3 — CID 163476951

About benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate

benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate (PubChem CID 163476951) has the molecular formula C121H117Cl2F3N9O6Pt2S-3 and a molecular weight of 2350.49 g/mol. Its IUPAC name is benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate
• PubChem CID: 163476951
• Molecular Formula: C121H117Cl2F3N9O6Pt2S-3
• Molecular Weight: 2350.49 g/mol
• Exact Mass: 2347.79
• IUPAC Name: benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate
• SMILES: Cl[Pt]Cl.N#Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1.[2H][C-]=O.[Pt]
• InChI: InChI=1S/C56H57N4O.C56H54N4O.C7H5N.CHF3O3S.CHO.2ClH.2Pt/c2*1-36-27-39(54(3,4)5)28-37(2)53(36)38-25-26-57-52(29-38)60-48-20-13-12-19-46(48)47-24-23-45(34-51(47)60)61-44-18-16-17-42(33-44)58-35-59(50-22-15-14-21-49(50)58)43-31-40(55(6,7)8)30-41(32-43)56(9,10)11;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;/h12-35H,1-11H3;12-32H,1-11H3;1-5H;(H,5,6,7);1H;2*1H;;/q+1;-2;;;-1;;;;+2/p-3/i2*1D3;;;1D
• InChIKey: IKALCYISLRXVHW-JXFGETTDSA-K
• XLogP: 30.85
• TPSA: 169.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.49
LogP ≤ 5	30.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate?

The IUPAC name of benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate (CID 163476951) is benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate.

What is the SMILES notation for benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate?

The canonical SMILES for benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate is Cl[Pt]Cl.N#Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1.[2H][C-]=O.[Pt].

What is the InChIKey of benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate?

The InChIKey is IKALCYISLRXVHW-JXFGETTDSA-K. The full InChI is InChI=1S/C56H57N4O.C56H54N4O.C7H5N.CHF3O3S.CHO.2ClH.2Pt/c2*1-36-27-39(54(3,4)5)28-37(2)53(36)38-25-26-57-52(29-38)60-48-20-13-12-19-46(48)47-24-23-45(34-51(47)60)61-44-18-16-17-42(33-44)58-35-59(50-22-15-14-21-49(50)58)43-31-40(55(6,7)8)30-41(32-43)56(9,10)11;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;/h12-35H,1-11H3;12-32H,1-11H3;1-5H;(H,5,6,7);1H;2*1H;;/q+1;-2;;;-1;;;;+2/p-3/i2*1D3;;;1D;;;;.

What are the key properties of benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate?

benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate has a molecular weight of 2350.49 g/mol, XLogP of 30.85, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;platinum;trifluoromethanesulfonate is sourced from PubChem (CID 163476951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).