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

C93H66N4O — CID 171427502

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

2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427502) has the molecular formula C93H66N4O and a molecular weight of 1300.85 g/mol. Its IUPAC name is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427502
• Molecular Formula: C93H66N4O
• Molecular Weight: 1300.85 g/mol
• Exact Mass: 1299.81
• IUPAC Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2)c([2H])c1[2H]
• InChI: InChI=1S/C93H66N4O/c1-62-26-24-27-63(2)92(62)71-44-47-88-90(57-71)95(79-40-25-41-80(58-79)98-81-45-46-83-82-42-22-23-43-87(82)97(89(83)59-81)91-48-64(3)86(60-94-91)70-38-20-9-21-39-70)61-96(88)93-84(77-51-72(65-28-10-4-11-29-65)49-73(52-77)66-30-12-5-13-31-66)55-76(69-36-18-8-19-37-69)56-85(93)78-53-74(67-32-14-6-15-33-67)50-75(54-78)68-34-16-7-17-35-68/h4-60H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,49D,50D,51D,52D,53D,54D
• InChIKey: JLFBBYVMIVYAFB-XMMZRYRXSA-N
• XLogP: 23.92
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1300.85
LogP ≤ 5	23.92
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-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427502) is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2)c([2H])c1[2H].

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

The InChIKey is JLFBBYVMIVYAFB-XMMZRYRXSA-N. The full InChI is InChI=1S/C93H66N4O/c1-62-26-24-27-63(2)92(62)71-44-47-88-90(57-71)95(79-40-25-41-80(58-79)98-81-45-46-83-82-42-22-23-43-87(82)97(89(83)59-81)91-48-64(3)86(60-94-91)70-38-20-9-21-39-70)61-96(88)93-84(77-51-72(65-28-10-4-11-29-65)49-73(52-77)66-30-12-5-13-31-66)55-76(69-36-18-8-19-37-69)56-85(93)78-53-74(67-32-14-6-15-33-67)50-75(54-78)68-34-16-7-17-35-68/h4-60H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,49D,50D,51D,52D,53D,54D.

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

2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1300.85 g/mol, XLogP of 23.92, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171427502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).