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

C65H50N4O — CID 171427679

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171427679) has the molecular formula C65H50N4O and a molecular weight of 924.27 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171427679
• Molecular Formula: C65H50N4O
• Molecular Weight: 924.27 g/mol
• Exact Mass: 923.53
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-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-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H50N4O/c1-44-35-57(47-23-12-7-13-24-47)64(58(36-44)50-38-48(45-19-8-5-9-20-45)37-49(39-50)46-21-10-6-11-22-46)68-43-67(60-29-16-17-30-61(60)68)52-25-18-26-53(41-52)70-54-31-32-56-55-27-14-15-28-59(55)69(62(56)42-54)63-40-51(33-34-66-63)65(2,3)4/h5-42H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,19D,20D,21D,22D,23D,24D,37D,38D,39D
• InChIKey: RLKSGCXVFFRYHQ-BPVVDVRESA-N
• XLogP: 16.27
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.27
LogP ≤ 5	16.27
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171427679) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-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-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is RLKSGCXVFFRYHQ-BPVVDVRESA-N. The full InChI is InChI=1S/C65H50N4O/c1-44-35-57(47-23-12-7-13-24-47)64(58(36-44)50-38-48(45-19-8-5-9-20-45)37-49(39-50)46-21-10-6-11-22-46)68-43-67(60-29-16-17-30-61(60)68)52-25-18-26-53(41-52)70-54-31-32-56-55-27-14-15-28-59(55)69(62(56)42-54)63-40-51(33-34-66-63)65(2,3)4/h5-42H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,19D,20D,21D,22D,23D,24D,37D,38D,39D.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 924.27 g/mol, XLogP of 16.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171427679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).