2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C84H64N4O — CID 171427314

About 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171427314) has the molecular formula C84H64N4O and a molecular weight of 1177.66 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171427314
• Molecular Formula: C84H64N4O
• Molecular Weight: 1177.66 g/mol
• Exact Mass: 1176.71
• IUPAC Name: 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C84H64N4O/c1-56-23-20-24-57(2)82(56)62-39-42-78-80(51-62)86(70-33-21-34-71(53-70)89-72-40-41-76-75-35-18-19-38-77(75)88(79(76)54-72)81-52-69(43-44-85-81)84(3,4)5)55-87(78)83-73(67-47-63(58-25-10-6-11-26-58)45-64(48-67)59-27-12-7-13-28-59)36-22-37-74(83)68-49-65(60-29-14-8-15-30-60)46-66(50-68)61-31-16-9-17-32-61/h6-54H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,25D,26D,27D,28D,29D,30D,31D,32D,45D,46D,47D,48D,49D,50D
• InChIKey: QCROXZJGGFMROS-MONNUALCSA-N
• XLogP: 21.58
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.66
LogP ≤ 5	21.58
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[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171427314) is 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is QCROXZJGGFMROS-MONNUALCSA-N. The full InChI is InChI=1S/C84H64N4O/c1-56-23-20-24-57(2)82(56)62-39-42-78-80(51-62)86(70-33-21-34-71(53-70)89-72-40-41-76-75-35-18-19-38-77(75)88(79(76)54-72)81-52-69(43-44-85-81)84(3,4)5)55-87(78)83-73(67-47-63(58-25-10-6-11-26-58)45-64(48-67)59-27-12-7-13-28-59)36-22-37-74(83)68-49-65(60-29-14-8-15-30-60)46-66(50-68)61-31-16-9-17-32-61/h6-54H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,25D,26D,27D,28D,29D,30D,31D,32D,45D,46D,47D,48D,49D,50D.

What are the key properties of 2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1177.66 g/mol, XLogP of 21.58, 14 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[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171427314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).