2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

C87H84N4OPt-2 — CID 171428429

About 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum

2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (PubChem CID 171428429) has the molecular formula C87H84N4OPt-2 and a molecular weight of 1409.81 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• PubChem CID: 171428429
• Molecular Formula: C87H84N4OPt-2
• Molecular Weight: 1409.81 g/mol
• Exact Mass: 1408.71
• IUPAC Name: 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C([2H])([2H])[2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C87H84N4O.Pt/c1-56-42-81(88-54-76(56)59-28-21-18-22-29-59)91-77-33-24-23-32-72(77)73-40-39-71(53-79(73)91)92-70-31-25-30-69(52-70)89-55-90(78-41-36-60(49-80(78)89)58-34-37-64(38-35-58)83(2,3)4)82-74(62-43-65(84(5,6)7)50-66(44-62)85(8,9)10)47-61(57-26-19-17-20-27-57)48-75(82)63-45-67(86(11,12)13)51-68(46-63)87(14,15)16;/h17-51,54H,1-16H3;/q-2;/i1D3,17D,18D,19D,20D,21D,22D,26D,27D,28D,29D
• InChIKey: HJWNZINDFSUQGH-GJUWCAJMSA-N
• XLogP: 22.72
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.81
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 171428429) is 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C([2H])([2H])[2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c([2H])c1[2H].[Pt].

What is the InChIKey of 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

The InChIKey is HJWNZINDFSUQGH-GJUWCAJMSA-N. The full InChI is InChI=1S/C87H84N4O.Pt/c1-56-42-81(88-54-76(56)59-28-21-18-22-29-59)91-77-33-24-23-32-72(77)73-40-39-71(53-79(73)91)92-70-31-25-30-69(52-70)89-55-90(78-41-36-60(49-80(78)89)58-34-37-64(38-35-58)83(2,3)4)82-74(62-43-65(84(5,6)7)50-66(44-62)85(8,9)10)47-61(57-26-19-17-20-27-57)48-75(82)63-45-67(86(11,12)13)51-68(46-63)87(14,15)16;/h17-51,54H,1-16H3;/q-2;/i1D3,17D,18D,19D,20D,21D,22D,26D,27D,28D,29D;.

What are the key properties of 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum?

2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1409.81 g/mol, XLogP of 22.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).