2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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

C87H78N4O — CID 171427422

About 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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 171427422) has the molecular formula C87H78N4O and a molecular weight of 1222.77 g/mol. Its IUPAC name is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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: 171427422
• Molecular Formula: C87H78N4O
• Molecular Weight: 1222.77 g/mol
• Exact Mass: 1221.79
• IUPAC Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(C(C)(C)C)cc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8c(C([2H])([2H])[2H])cccc8C([2H])([2H])[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C87H78N4O/c1-56-26-24-27-57(2)83(56)62-38-41-79-81(48-62)89(70-34-25-35-71(52-70)92-72-39-40-74-73-36-22-23-37-78(73)91(80(74)53-72)82-42-58(3)77(54-88-82)61-32-20-15-21-33-61)55-90(79)84-75(65-44-63(59-28-16-13-17-29-59)43-64(45-65)60-30-18-14-19-31-60)50-69(87(10,11)12)51-76(84)66-46-67(85(4,5)6)49-68(47-66)86(7,8)9/h13-54H,1-12H3/i1D3,2D3,3D3,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,43D,44D,45D
• InChIKey: QPDKXKRGRJYEJQ-RSUPWQLRSA-N
• XLogP: 22.81
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.77
LogP ≤ 5	22.81
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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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 171427422) is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(C(C)(C)C)cc7-c7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c7[2H])c7ccc(-c8c(C([2H])([2H])[2H])cccc8C([2H])([2H])[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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 QPDKXKRGRJYEJQ-RSUPWQLRSA-N. The full InChI is InChI=1S/C87H78N4O/c1-56-26-24-27-57(2)83(56)62-38-41-79-81(48-62)89(70-34-25-35-71(52-70)92-72-39-40-74-73-36-22-23-37-78(73)91(80(74)53-72)82-42-58(3)77(54-88-82)61-32-20-15-21-33-61)55-90(79)84-75(65-44-63(59-28-16-13-17-29-59)43-64(45-65)60-30-18-14-19-31-60)50-69(87(10,11)12)51-76(84)66-46-67(85(4,5)6)49-68(47-66)86(7,8)9/h13-54H,1-12H3/i1D3,2D3,3D3,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,43D,44D,45D.

What are the key properties of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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 1222.77 g/mol, XLogP of 22.81, 14 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-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[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 171427422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).