platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide

C77H70N4OPt+2 — CID 177133354

About platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide

platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide (PubChem CID 177133354) has the molecular formula C77H70N4OPt+2 and a molecular weight of 1273.58 g/mol. Its IUPAC name is platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide.

Molecular Properties

• Compound Name: platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide
• PubChem CID: 177133354
• Molecular Formula: C77H70N4OPt+2
• Molecular Weight: 1273.58 g/mol
• Exact Mass: 1272.59
• IUPAC Name: platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2[N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C([2H])([2H])[2H])c(-c5cccc6c5C(C)(C)CCC6(C)C)cn4)ccc3)c3ccccc32)c([2H])c([2H])c1-c1ccccc1.[Pt+2]
• InChI: InChI=1S/C77H70N4O.Pt/c1-50-42-71(78-48-65(50)64-29-21-30-66-72(64)77(10,11)41-40-76(66,8)9)81-67-31-16-15-26-62(67)63-39-38-59(47-70(63)81)82-58-25-19-24-57(46-58)79-49-80(69-33-18-17-32-68(69)79)73-60(53-36-34-52(35-37-53)51-22-13-12-14-23-51)27-20-28-61(73)54-43-55(74(2,3)4)45-56(44-54)75(5,6)7;/h12-39,42-45,48H,40-41H2,1-11H3;/q;+2/i1D3,15D,16D,26D,31D,34D,35D,36D,37D
• InChIKey: GNQDLKFXFKQMDY-LPVCEIEDSA-N
• XLogP: 20.35
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.58
LogP ≤ 5	20.35
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 platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide?

The IUPAC name of platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide (CID 177133354) is platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide.

What is the SMILES notation for platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide?

The canonical SMILES for platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide is [2H]c1c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2[N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4c([2H])c([2H])c([2H])c([2H])c4n5-c4cc(C([2H])([2H])[2H])c(-c5cccc6c5C(C)(C)CCC6(C)C)cn4)ccc3)c3ccccc32)c([2H])c([2H])c1-c1ccccc1.[Pt+2].

What is the InChIKey of platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide?

The InChIKey is GNQDLKFXFKQMDY-LPVCEIEDSA-N. The full InChI is InChI=1S/C77H70N4O.Pt/c1-50-42-71(78-48-65(50)64-29-21-30-66-72(64)77(10,11)41-40-76(66,8)9)81-67-31-16-15-26-62(67)63-39-38-59(47-70(63)81)82-58-25-19-24-57(46-58)79-49-80(69-33-18-17-32-68(69)79)73-60(53-36-34-52(35-37-53)51-22-13-12-14-23-51)27-20-28-61(73)54-43-55(74(2,3)4)45-56(44-54)75(5,6)7;/h12-39,42-45,48H,40-41H2,1-11H3;/q;+2/i1D3,15D,16D,26D,31D,34D,35D,36D,37D;.

What are the key properties of platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide?

platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide has a molecular weight of 1273.58 g/mol, XLogP of 20.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for platinum(2+);5,6,7,8-tetradeuterio-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]benzene-2-id-1-yl]oxy-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide is sourced from PubChem (CID 177133354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).