5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole

C36H27N5O — CID 140932388

IUPAC5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(C)c1-n1ccnc1-c1cccc(Oc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1
InChIInChI=1S/C36H27N5O/c1-24-10-7-11-25(2)34(24)39-21-20-37-35(39)26-12-8-14-28(22-26)42-29-15-9-13-27(23-29)40-32-18-5-6-19-33(32)41-31-17-4-3-16-30(31)38-36(40)41/h3-23H,1-2H3
InChIKeyWOEIWRBFNHEOQB-UHFFFAOYSA-N
MW545.65 g/mol
LogP8.69
Rot. Bonds5

About 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole

5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 140932388) has the molecular formula C36H27N5O and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID140932388
Molecular FormulaC36H27N5O
Molecular Weight545.65 g/mol
Exact Mass545.22
IUPAC Name5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(C)c1-n1ccnc1-c1cccc(Oc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1
InChIInChI=1S/C36H27N5O/c1-24-10-7-11-25(2)34(24)39-21-20-37-35(39)26-12-8-14-28(22-26)42-29-15-9-13-27(23-29)40-32-18-5-6-19-33(32)41-31-17-4-3-16-30(31)38-36(40)41/h3-23H,1-2H3
InChIKeyWOEIWRBFNHEOQB-UHFFFAOYSA-N
XLogP8.69
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]benzimidazole
CID 140593656
5-[3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-carbazol-9-ylphenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289282
1-(2,6-dimethylphenyl)-2-[4-[[3-[[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]methyl]-5-[[4-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]imidazole
CID 58059176
2-bromo-5-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 126759349
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[4-[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]imidazole
CID 140803144
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289194
2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
5-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenylcarbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169077515
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
5-(2-phenylbenzotriazol-5-yl)benzimidazolo[1,2-a]benzimidazole
CID 118429566

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 140932388) is 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole is Cc1cccc(C)c1-n1ccnc1-c1cccc(Oc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1.
What is the InChIKey of 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is WOEIWRBFNHEOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O/c1-24-10-7-11-25(2)34(24)39-21-20-37-35(39)26-12-8-14-28(22-26)42-29-15-9-13-27(23-29)40-32-18-5-6-19-33(32)41-31-17-4-3-16-30(31)38-36(40)41/h3-23H,1-2H3.
What are the key properties of 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole?
5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 545.65 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140932388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).