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

C127H129Cl2F3N9O6Pt2S-3 — CID 163537165

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

benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate (PubChem CID 163537165) has the molecular formula C127H129Cl2F3N9O6Pt2S-3 and a molecular weight of 2428.62 g/mol. Its IUPAC name is benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate
• PubChem CID: 163537165
• Molecular Formula: C127H129Cl2F3N9O6Pt2S-3
• Molecular Weight: 2428.62 g/mol
• Exact Mass: 2425.85
• IUPAC Name: benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4ccccc43)c2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)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/C59H63N4O.C59H60N4O.C7H5N.CHF3O3S.CHO.2ClH.2Pt/c2*1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;/h13-39H,1-12H3;13-33,37-39H,1-12H3;1-5H;(H,5,6,7);1H;2*1H;;/q+1;-2;;;-1;;;;+2/p-3/i;;;;1D
• InChIKey: ZASCQZQHJMPQDO-HHVZCZSDSA-K
• XLogP: 33.76
• TPSA: 169.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.62
LogP ≤ 5	33.76
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;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate?

The IUPAC name of benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate (CID 163537165) is benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate.

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

The canonical SMILES for benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate is CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4ccccc43)c2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6c[n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)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;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate?

The InChIKey is ZASCQZQHJMPQDO-HHVZCZSDSA-K. The full InChI is InChI=1S/C59H63N4O.C59H60N4O.C7H5N.CHF3O3S.CHO.2ClH.2Pt/c2*1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;/h13-39H,1-12H3;13-33,37-39H,1-12H3;1-5H;(H,5,6,7);1H;2*1H;;/q+1;-2;;;-1;;;;+2/p-3/i;;;;1D;;;;.

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

benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate has a molecular weight of 2428.62 g/mol, XLogP of 33.76, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;deuteriomethanone;2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole;dichloroplatinum;platinum;trifluoromethanesulfonate is sourced from PubChem (CID 163537165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).