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

C118H113Cl2F3N9O6Pt2S-3 — CID 161477081

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

benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate (PubChem CID 161477081) has the molecular formula C118H113Cl2F3N9O6Pt2S-3 and a molecular weight of 2304.39 g/mol. Its IUPAC name is benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
• PubChem CID: 161477081
• Molecular Formula: C118H113Cl2F3N9O6Pt2S-3
• Molecular Weight: 2304.39 g/mol
• Exact Mass: 2301.72
• IUPAC Name: benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
• SMILES: C.CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)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/C54H53N4O.C54H50N4O.C7H5N.CHF3O3S.CHO.CH4.2ClH.2Pt/c2*1-52(2,3)38-26-27-55-51(32-38)58-47-25-22-37(36-16-11-10-12-17-36)28-46(47)45-24-23-44(34-50(45)58)59-43-19-15-18-41(33-43)56-35-57(49-21-14-13-20-48(49)56)42-30-39(53(4,5)6)29-40(31-42)54(7,8)9;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;;/h10-35H,1-9H3;10-32H,1-9H3;1-5H;(H,5,6,7);1H;1H4;2*1H;;/q+1;-2;;;-1;;;;;+2/p-3/i;;;;1D
• InChIKey: YZZHXSAJDHOKDQ-LWLCZWIXSA-K
• XLogP: 30.25
• TPSA: 169.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.39
LogP ≤ 5	30.25
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-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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

The IUPAC name of benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate (CID 161477081) is benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate.

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

The canonical SMILES for benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate is C.CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2cn(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)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;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

The InChIKey is YZZHXSAJDHOKDQ-LWLCZWIXSA-K. The full InChI is InChI=1S/C54H53N4O.C54H50N4O.C7H5N.CHF3O3S.CHO.CH4.2ClH.2Pt/c2*1-52(2,3)38-26-27-55-51(32-38)58-47-25-22-37(36-16-11-10-12-17-36)28-46(47)45-24-23-44(34-50(45)58)59-43-19-15-18-41(33-43)56-35-57(49-21-14-13-20-48(49)56)42-30-39(53(4,5)6)29-40(31-42)54(7,8)9;8-6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;1-2;;;;;/h10-35H,1-9H3;10-32H,1-9H3;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;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate?

benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate has a molecular weight of 2304.39 g/mol, XLogP of 30.25, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;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-6-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-phenylcarbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate is sourced from PubChem (CID 161477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).