(4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole

C40H28N6O — CID 126737116

About (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole

(4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole (PubChem CID 126737116) has the molecular formula C40H28N6O and a molecular weight of 608.71 g/mol. Its IUPAC name is (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole.

Molecular Properties

• Compound Name: (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole
• PubChem CID: 126737116
• Molecular Formula: C40H28N6O
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.23
• IUPAC Name: (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole
• SMILES: C=c1oc(-c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2)n/c1=C/c1c(C)nc(-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C40H28N6O/c1-26-37(44(30-15-7-4-8-16-30)38(41-26)28-13-5-3-6-14-28)25-33-27(2)47-39(42-33)29-21-23-31(24-22-29)45-35-19-11-12-20-36(35)46-34-18-10-9-17-32(34)43-40(45)46/h3-25H,2H2,1H3/b33-25+
• InChIKey: ADZRCCQAHIZMAN-INKHBPHZSA-N
• XLogP: 7.49
• TPSA: 66.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole?

The IUPAC name of (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole (CID 126737116) is (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole.

What is the SMILES notation for (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole?

The canonical SMILES for (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole is C=c1oc(-c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2)n/c1=C/c1c(C)nc(-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole?

The InChIKey is ADZRCCQAHIZMAN-INKHBPHZSA-N. The full InChI is InChI=1S/C40H28N6O/c1-26-37(44(30-15-7-4-8-16-30)38(41-26)28-13-5-3-6-14-28)25-33-27(2)47-39(42-33)29-21-23-31(24-22-29)45-35-19-11-12-20-36(35)46-34-18-10-9-17-32(34)43-40(45)46/h3-25H,2H2,1H3/b33-25+.

What are the key properties of (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole?

(4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole has a molecular weight of 608.71 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[(5-methyl-2,3-diphenylimidazol-4-yl)methylidene]-5-methylidene-1,3-oxazole is sourced from PubChem (CID 126737116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).