benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate

C114H121Cl2F3N9O6Pt2S-3 — CID 157088785

About benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate

benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate (PubChem CID 157088785) has the molecular formula C114H121Cl2F3N9O6Pt2S-3 and a molecular weight of 2264.41 g/mol. Its IUPAC name is benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
• PubChem CID: 157088785
• Molecular Formula: C114H121Cl2F3N9O6Pt2S-3
• Molecular Weight: 2264.41 g/mol
• Exact Mass: 2261.79
• IUPAC Name: benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
• SMILES: C.CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.Cl[Pt]Cl.N#Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.[2H][C-]=O.[Pt]
• InChI: InChI=1S/C52H57N4O.C52H54N4O.C7H5N.CHF3O3S.CHO.CH4.2ClH.2Pt/c2*1-49(2,3)34-20-23-44-43(29-34)42-22-21-41(32-47(42)56(44)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(46-19-14-13-18-45(46)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;;/h13-33H,1-12H3;13-30H,1-12H3;1-5H;(H,5,6,7);1H;1H4;2*1H;;/q+1;-2;;;-1;;;;;+2/p-3/i;;;;1D
• InChIKey: WRRVKSFIVHYDKR-LWLCZWIXSA-K
• XLogP: 29.51
• TPSA: 169.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.41
LogP ≤ 5	29.51
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;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

The IUPAC name of benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate (CID 157088785) is benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate.

What is the SMILES notation for benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

The canonical SMILES for benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate is C.CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.Cl[Pt]Cl.N#Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.[2H][C-]=O.[Pt].

What is the InChIKey of benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

The InChIKey is WRRVKSFIVHYDKR-LWLCZWIXSA-K. The full InChI is InChI=1S/C52H57N4O.C52H54N4O.C7H5N.CHF3O3S.CHO.CH4.2ClH.2Pt/c2*1-49(2,3)34-20-23-44-43(29-34)42-22-21-41(32-47(42)56(44)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(46-19-14-13-18-45(46)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;;/h13-33H,1-12H3;13-30H,1-12H3;1-5H;(H,5,6,7);1H;1H4;2*1H;;/q+1;-2;;;-1;;;;;+2/p-3/i;;;;1D;;;;;.

What are the key properties of benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate has a molecular weight of 2264.41 g/mol, XLogP of 29.51, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;6-tert-butyl-9-(4-tert-butyl-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;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate is sourced from PubChem (CID 157088785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).