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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzonitrile;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
SMILESC.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]
InChIInChI=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;;;;;
InChIKeyWRRVKSFIVHYDKR-LWLCZWIXSA-K
MW2264.41 g/mol
LogP29.51
Rot. Bonds10
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 Donors | |
| 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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157088785 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.