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

C57H50N4O — CID 171609850

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole (PubChem CID 171609850) has the molecular formula C57H50N4O and a molecular weight of 817.12 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole
• PubChem CID: 171609850
• Molecular Formula: C57H50N4O
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.46
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(CC)CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C57H50N4O/c1-6-39(7-2)42-32-33-58-55(34-42)61-51-31-28-43(57(3,4)5)35-50(51)49-30-29-46(37-54(49)61)62-45-23-16-22-44(36-45)59-38-60(53-27-15-14-26-52(53)59)56-47(40-18-10-8-11-19-40)24-17-25-48(56)41-20-12-9-13-21-41/h8-37,39H,6-7H2,1-5H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D
• InChIKey: YPQCFOKHDPLMGR-VISRJPLOSA-N
• XLogP: 14.53
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	14.53
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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole (CID 171609850) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(CC)CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is YPQCFOKHDPLMGR-VISRJPLOSA-N. The full InChI is InChI=1S/C57H50N4O/c1-6-39(7-2)42-32-33-58-55(34-42)61-51-31-28-43(57(3,4)5)35-50(51)49-30-29-46(37-54(49)61)62-45-23-16-22-44(36-45)59-38-60(53-27-15-14-26-52(53)59)56-47(40-18-10-8-11-19-40)24-17-25-48(56)41-20-12-9-13-21-41/h8-37,39H,6-7H2,1-5H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole has a molecular weight of 817.12 g/mol, XLogP of 14.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).