2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum

C92H80N6OPt-2 — CID 171461357

About 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum (PubChem CID 171461357) has the molecular formula C92H80N6OPt-2 and a molecular weight of 1519.00 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum
• PubChem CID: 171461357
• Molecular Formula: C92H80N6OPt-2
• Molecular Weight: 1519.00 g/mol
• Exact Mass: 1517.84
• IUPAC Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4c(-n6c7ccccc7c7cccc(-n8c9ccccc9c9ccccc98)c76)cccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
• InChI: InChI=1S/C92H80N6O.Pt/c1-88(2,3)60-46-51-93-84(54-60)97-80-37-23-38-81(98-77-34-17-14-28-68(77)69-31-22-39-82(87(69)98)96-75-32-15-12-26-66(75)67-27-13-16-33-76(67)96)85(80)70-43-42-63(56-83(70)97)99-62-25-20-24-61(55-62)94-57-95(79-36-19-18-35-78(79)94)86-64(58-40-44-71-73(52-58)91(8,9)49-47-89(71,4)5)29-21-30-65(86)59-41-45-72-74(53-59)92(10,11)50-48-90(72,6)7;/h12-46,51-54H,47-50H2,1-11H3;/q-2;/i4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,40D,41D,44D,45D,47D2,48D2,49D2,50D2,52D,53D
• InChIKey: NJYCOYVGFKGRFY-RBJGRQFFSA-N
• XLogP: 23.11
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.00
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum (CID 171461357) is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4c(-n6c7ccccc7c7cccc(-n8c9ccccc9c9ccccc98)c76)cccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].

What is the InChIKey of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum?

The InChIKey is NJYCOYVGFKGRFY-RBJGRQFFSA-N. The full InChI is InChI=1S/C92H80N6O.Pt/c1-88(2,3)60-46-51-93-84(54-60)97-80-37-23-38-81(98-77-34-17-14-28-68(77)69-31-22-39-82(87(69)98)96-75-32-15-12-26-66(75)67-27-13-16-33-76(67)96)85(80)70-43-42-63(56-83(70)97)99-62-25-20-24-61(55-62)94-57-95(79-36-19-18-35-78(79)94)86-64(58-40-44-71-73(52-58)91(8,9)49-47-89(71,4)5)29-21-30-65(86)59-41-45-72-74(53-59)92(10,11)50-48-90(72,6)7;/h12-46,51-54H,47-50H2,1-11H3;/q-2;/i4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,40D,41D,44D,45D,47D2,48D2,49D2,50D2,52D,53D;.

What are the key properties of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum?

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum has a molecular weight of 1519.00 g/mol, XLogP of 23.11, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-5-(1-carbazol-9-ylcarbazol-9-yl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 171461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).