5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole

C58H43N5O — CID 169289295

About 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole

5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 169289295) has the molecular formula C58H43N5O and a molecular weight of 826.02 g/mol. Its IUPAC name is 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 169289295
• Molecular Formula: C58H43N5O
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.35
• IUPAC Name: 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc(-n5c6ccccc6n6c7ccccc7nc56)c4)cc32)c1
• InChI: InChI=1S/C58H43N5O/c1-58(2,3)41-31-32-59-55(35-41)62-50-25-12-10-21-47(50)48-30-29-43(37-54(48)62)64-44-34-40(56-45(38-17-6-4-7-18-38)22-16-23-46(56)39-19-8-5-9-20-39)33-42(36-44)61-52-27-14-15-28-53(52)63-51-26-13-11-24-49(51)60-57(61)63/h4-37H,1-3H3
• InChIKey: FTNSGJABQXREIB-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 49.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole (CID 169289295) is 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc(-n5c6ccccc6n6c7ccccc7nc56)c4)cc32)c1.

What is the InChIKey of 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is FTNSGJABQXREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N5O/c1-58(2,3)41-31-32-59-55(35-41)62-50-25-12-10-21-47(50)48-30-29-43(37-54(48)62)64-44-34-40(56-45(38-17-6-4-7-18-38)22-16-23-46(56)39-19-8-5-9-20-39)33-42(36-44)61-52-27-14-15-28-53(52)63-51-26-13-11-24-49(51)60-57(61)63/h4-37H,1-3H3.

What are the key properties of 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole?

5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 826.02 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 169289295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).