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

C81H66N4O — CID 171427535

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

2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427535) has the molecular formula C81H66N4O and a molecular weight of 1137.60 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427535
• Molecular Formula: C81H66N4O
• Molecular Weight: 1137.60 g/mol
• Exact Mass: 1136.69
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])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(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C81H66N4O/c1-54-43-78(82-52-73(54)59-29-18-11-19-30-59)85-74-34-21-20-33-69(74)70-41-40-68(51-76(70)85)86-67-32-22-31-66(50-67)83-53-84(75-42-37-60(47-77(75)83)57-35-38-64(39-36-57)80(2,3)4)79-71(58-27-16-10-17-28-58)48-65(81(5,6)7)49-72(79)63-45-61(55-23-12-8-13-24-55)44-62(46-63)56-25-14-9-15-26-56/h8-52H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,23D,24D,25D,26D,27D,28D,29D,30D,44D,45D,46D
• InChIKey: PQHQSCSXQZNDOG-RKNCQNHFSA-N
• XLogP: 20.90
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.60
LogP ≤ 5	20.90
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-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427535) is 2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])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(-c8ccc(C(C)(C)C)cc8)cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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 PQHQSCSXQZNDOG-RKNCQNHFSA-N. The full InChI is InChI=1S/C81H66N4O/c1-54-43-78(82-52-73(54)59-29-18-11-19-30-59)85-74-34-21-20-33-69(74)70-41-40-68(51-76(70)85)86-67-32-22-31-66(50-67)83-53-84(75-42-37-60(47-77(75)83)57-35-38-64(39-36-57)80(2,3)4)79-71(58-27-16-10-17-28-58)48-65(81(5,6)7)49-72(79)63-45-61(55-23-12-8-13-24-55)44-62(46-63)56-25-14-9-15-26-56/h8-52H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,23D,24D,25D,26D,27D,28D,29D,30D,44D,45D,46D.

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

2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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 1137.60 g/mol, XLogP of 20.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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 171427535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).