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

C79H62N4O — CID 171428584

About 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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 171428584) has the molecular formula C79H62N4O and a molecular weight of 1113.58 g/mol. Its IUPAC name is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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: 171428584
• Molecular Formula: C79H62N4O
• Molecular Weight: 1113.58 g/mol
• Exact Mass: 1112.68
• IUPAC Name: 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(C(C)(C)C)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)cc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C79H62N4O/c1-52-23-21-24-53(2)77(52)59-37-40-73-75(47-59)81(64-33-22-34-65(48-64)84-66-38-39-68-67-35-19-20-36-72(67)83(74(68)49-66)76-41-54(3)70(50-80-76)58-31-17-10-18-32-58)51-82(73)78-69(45-62(46-71(78)79(4,5)6)57-29-15-9-16-30-57)63-43-60(55-25-11-7-12-26-55)42-61(44-63)56-27-13-8-14-28-56/h7-50H,1-6H3/i1D3,2D3,3D3,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,31D,32D,43D
• InChIKey: AWTDGIOPURRMJW-VQPPPJRTSA-N
• XLogP: 20.22
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.58
LogP ≤ 5	20.22
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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171428584) is 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(C(C)(C)C)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)cc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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 AWTDGIOPURRMJW-VQPPPJRTSA-N. The full InChI is InChI=1S/C79H62N4O/c1-52-23-21-24-53(2)77(52)59-37-40-73-75(47-59)81(64-33-22-34-65(48-64)84-66-38-39-68-67-35-19-20-36-72(67)83(74(68)49-66)76-41-54(3)70(50-80-76)58-31-17-10-18-32-58)51-82(73)78-69(45-62(46-71(78)79(4,5)6)57-29-15-9-16-30-57)63-43-60(55-25-11-7-12-26-55)42-61(44-63)56-27-13-8-14-28-56/h7-50H,1-6H3/i1D3,2D3,3D3,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,31D,32D,43D.

What are the key properties of 2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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 1113.58 g/mol, XLogP of 20.22, 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-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)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 171428584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).