9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C53H44N4O — CID 153490664

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 153490664) has the molecular formula C53H44N4O and a molecular weight of 755.98 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 153490664
• Molecular Formula: C53H44N4O
• Molecular Weight: 755.98 g/mol
• Exact Mass: 755.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)c2)c2ccccc21
• InChI: InChI=1S/C53H44N4O/c1-53(2,3)39-28-29-54-51(32-39)57-47-23-12-11-20-45(47)46-27-26-41(34-50(46)57)58-42-31-38(30-40(33-42)56-35-55(4)48-24-13-14-25-49(48)56)52-43(36-16-7-5-8-17-36)21-15-22-44(52)37-18-9-6-10-19-37/h5-34H,35H2,1-4H3/i4D3
• InChIKey: WSUZTJULZLITJS-GKOSEXJESA-N
• XLogP: 13.81
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.98
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 153490664) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)c2)c2ccccc21.

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

The InChIKey is WSUZTJULZLITJS-GKOSEXJESA-N. The full InChI is InChI=1S/C53H44N4O/c1-53(2,3)39-28-29-54-51(32-39)57-47-23-12-11-20-45(47)46-27-26-41(34-50(46)57)58-42-31-38(30-40(33-42)56-35-55(4)48-24-13-14-25-49(48)56)52-43(36-16-7-5-8-17-36)21-15-22-44(52)37-18-9-6-10-19-37/h5-34H,35H2,1-4H3/i4D3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 755.98 g/mol, XLogP of 13.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153490664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).