7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

C56H50N4O — CID 170780447

About 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (PubChem CID 170780447) has the molecular formula C56H50N4O and a molecular weight of 804.10 g/mol. Its IUPAC name is 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

• Compound Name: 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
• PubChem CID: 170780447
• Molecular Formula: C56H50N4O
• Molecular Weight: 804.10 g/mol
• Exact Mass: 803.45
• IUPAC Name: 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C56H50N4O/c1-55(2,3)40-20-14-19-39(33-40)46-25-16-24-45(38-17-8-7-9-18-38)54(46)59-37-58(50-27-12-13-28-51(50)59)42-21-15-22-43(35-42)61-44-29-30-48-47-23-10-11-26-49(47)60(52(48)36-44)53-34-41(31-32-57-53)56(4,5)6/h7-36H,37H2,1-6H3/i7D,8D,9D,10D,11D,17D,18D,23D,26D
• InChIKey: ARQWZXCYRHSPMZ-DFZVTKBASA-N
• XLogP: 15.15
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.10
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The IUPAC name of 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (CID 170780447) is 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.

What is the SMILES notation for 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The canonical SMILES for 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

The InChIKey is ARQWZXCYRHSPMZ-DFZVTKBASA-N. The full InChI is InChI=1S/C56H50N4O/c1-55(2,3)40-20-14-19-39(33-40)46-25-16-24-45(38-17-8-7-9-18-38)54(46)59-37-58(50-27-12-13-28-51(50)59)42-21-15-22-43(35-42)61-44-29-30-48-47-23-10-11-26-49(47)60(52(48)36-44)53-34-41(31-32-57-53)56(4,5)6/h7-36H,37H2,1-6H3/i7D,8D,9D,10D,11D,17D,18D,23D,26D.

What are the key properties of 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?

7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 804.10 g/mol, XLogP of 15.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 170780447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).