2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C66H56F2N4OPt+2 — CID 172530400

About 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 172530400) has the molecular formula C66H56F2N4OPt+2 and a molecular weight of 1158.30 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 172530400
• Molecular Formula: C66H56F2N4OPt+2
• Molecular Weight: 1158.30 g/mol
• Exact Mass: 1157.43
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]2=C=[N+](c3c(-c4ccc(F)cc4)cc(C(C)(C)C)cc3-c3ccc(F)cc3)c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C66H56F2N4O.Pt/c1-64(2,3)46-24-18-42(19-25-46)45-34-51(39-53(35-45)73-52-30-31-55-54-14-10-11-15-58(54)72(61(55)40-52)62-38-47(32-33-69-62)65(4,5)6)70-41-71(60-17-13-12-16-59(60)70)63-56(43-20-26-49(67)27-21-43)36-48(66(7,8)9)37-57(63)44-22-28-50(68)29-23-44;/h10-38H,1-9H3;/q;+2/i18D,19D,24D,25D
• InChIKey: IFVLVCZSYASMOL-WVBBLRCSSA-N
• XLogP: 17.60
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.30
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 172530400) is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]2=C=[N+](c3c(-c4ccc(F)cc4)cc(C(C)(C)C)cc3-c3ccc(F)cc3)c3ccccc32)c1.[Pt+2].

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is IFVLVCZSYASMOL-WVBBLRCSSA-N. The full InChI is InChI=1S/C66H56F2N4O.Pt/c1-64(2,3)46-24-18-42(19-25-46)45-34-51(39-53(35-45)73-52-30-31-55-54-14-10-11-15-58(54)72(61(55)40-52)62-38-47(32-33-69-62)65(4,5)6)70-41-71(60-17-13-12-16-59(60)70)63-56(43-20-26-49(67)27-21-43)36-48(66(7,8)9)37-57(63)44-22-28-50(68)29-23-44;/h10-38H,1-9H3;/q;+2/i18D,19D,24D,25D;.

What are the key properties of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 1158.30 g/mol, XLogP of 17.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazole-1,3-diium-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 172530400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).