4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C46H26N8O2 — CID 118532621

IUPAC4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc(-c2nc3c(-n4c5ccccc5n5c6ccccc6nc45)c4oc(-c5ccccc5)nc4c(-n4c5ccccc5n5c6ccccc6nc45)c3o2)cc1
InChIInChI=1S/C46H26N8O2/c1-3-15-27(16-4-1)43-49-37-39(53-35-25-13-11-23-33(35)51-31-21-9-7-19-29(31)47-45(51)53)42-38(50-44(56-42)28-17-5-2-6-18-28)40(41(37)55-43)54-36-26-14-12-24-34(36)52-32-22-10-8-20-30(32)48-46(52)54/h1-26H
InChIKeyABLRGWBSTMREMK-UHFFFAOYSA-N
MW722.77 g/mol
LogP10.79
Rot. Bonds4

About 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 118532621) has the molecular formula C46H26N8O2 and a molecular weight of 722.77 g/mol. Its IUPAC name is 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID118532621
Molecular FormulaC46H26N8O2
Molecular Weight722.77 g/mol
Exact Mass722.22
IUPAC Name4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc(-c2nc3c(-n4c5ccccc5n5c6ccccc6nc45)c4oc(-c5ccccc5)nc4c(-n4c5ccccc5n5c6ccccc6nc45)c3o2)cc1
InChIInChI=1S/C46H26N8O2/c1-3-15-27(16-4-1)43-49-37-39(53-35-25-13-11-23-33(35)51-31-21-9-7-19-29(31)47-45(51)53)42-38(50-44(56-42)28-17-5-2-6-18-28)40(41(37)55-43)54-36-26-14-12-24-34(36)52-32-22-10-8-20-30(32)48-46(52)54/h1-26H
InChIKeyABLRGWBSTMREMK-UHFFFAOYSA-N
XLogP10.79
TPSA96.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 118532621) is 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is c1ccc(-c2nc3c(-n4c5ccccc5n5c6ccccc6nc45)c4oc(-c5ccccc5)nc4c(-n4c5ccccc5n5c6ccccc6nc45)c3o2)cc1.
What is the InChIKey of 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is ABLRGWBSTMREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8O2/c1-3-15-27(16-4-1)43-49-37-39(53-35-25-13-11-23-33(35)51-31-21-9-7-19-29(31)47-45(51)53)42-38(50-44(56-42)28-17-5-2-6-18-28)40(41(37)55-43)54-36-26-14-12-24-34(36)52-32-22-10-8-20-30(32)48-46(52)54/h1-26H.
What are the key properties of 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 722.77 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 118532621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).