9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

C26H18N2O — CID 118874105

IUPAC9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCc1cccc(-c2cccc(-c3ccc4nc5oc6ccccc6n5c4c3)c2)c1
InChIInChI=1S/C26H18N2O/c1-17-6-4-7-18(14-17)19-8-5-9-20(15-19)21-12-13-22-24(16-21)28-23-10-2-3-11-25(23)29-26(28)27-22/h2-16H,1H3
InChIKeyITSMZRZKHHOINA-UHFFFAOYSA-N
MW374.44 g/mol
LogP6.88
Rot. Bonds2

About 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 118874105) has the molecular formula C26H18N2O and a molecular weight of 374.44 g/mol. Its IUPAC name is 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID118874105
Molecular FormulaC26H18N2O
Molecular Weight374.44 g/mol
Exact Mass374.14
IUPAC Name9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCc1cccc(-c2cccc(-c3ccc4nc5oc6ccccc6n5c4c3)c2)c1
InChIInChI=1S/C26H18N2O/c1-17-6-4-7-18(14-17)19-8-5-9-20(15-19)21-12-13-22-24(16-21)28-23-10-2-3-11-25(23)29-26(28)27-22/h2-16H,1H3
InChIKeyITSMZRZKHHOINA-UHFFFAOYSA-N
XLogP6.88
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 118874105) is 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is Cc1cccc(-c2cccc(-c3ccc4nc5oc6ccccc6n5c4c3)c2)c1.
What is the InChIKey of 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is ITSMZRZKHHOINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O/c1-17-6-4-7-18(14-17)19-8-5-9-20(15-19)21-12-13-22-24(16-21)28-23-10-2-3-11-25(23)29-26(28)27-22/h2-16H,1H3.
What are the key properties of 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?
9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 374.44 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-methylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 118874105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).