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

C65H50N4O — CID 171427695

About 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171427695) has the molecular formula C65H50N4O and a molecular weight of 926.28 g/mol. Its IUPAC name is 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171427695
• Molecular Formula: C65H50N4O
• Molecular Weight: 926.28 g/mol
• Exact Mass: 925.54
• IUPAC Name: 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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([2H])c([2H])c([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([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)c(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C65H50N4O/c1-44-36-63(66-42-57(44)48-26-15-8-16-27-48)69-59-31-18-17-30-54(59)55-34-33-53(41-61(55)69)70-52-29-19-28-51(40-52)67-43-68(60-35-32-49(39-62(60)67)45-20-9-5-10-21-45)64-56(47-24-13-7-14-25-47)37-50(38-58(64)65(2,3)4)46-22-11-6-12-23-46/h5-42H,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,20D,21D,22D,23D,24D,25D,26D,27D
• InChIKey: NYSSKVMQFTWOLR-DTDPZARMSA-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	926.28
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 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427695) is 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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([2H])c([2H])c([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([2H])c([2H])c([2H])c([2H])c5[2H])ccc43)c(C(C)(C)C)c2)c([2H])c1[2H].

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

What are the key properties of 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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 926.28 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 2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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 171427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).