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

C46H26N8O2 — CID 118532546

IUPAC2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5o4)cc3)c3ccccc3n21
InChIInChI=1S/C46H26N8O2/c1-3-11-35-31(9-1)49-45-51(37-13-5-7-15-39(37)53(35)45)29-21-17-27(18-22-29)43-47-33-25-42-34(26-41(33)55-43)48-44(56-42)28-19-23-30(24-20-28)52-38-14-6-8-16-40(38)54-36-12-4-2-10-32(36)50-46(52)54/h1-26H
InChIKeySYHUKNXYTAJESA-UHFFFAOYSA-N
MW722.77 g/mol
LogP10.79
Rot. Bonds4

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

2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 118532546) has the molecular formula C46H26N8O2 and a molecular weight of 722.77 g/mol. Its IUPAC name is 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID118532546
Molecular FormulaC46H26N8O2
Molecular Weight722.77 g/mol
Exact Mass722.22
IUPAC Name2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5o4)cc3)c3ccccc3n21
InChIInChI=1S/C46H26N8O2/c1-3-11-35-31(9-1)49-45-51(37-13-5-7-15-39(37)53(35)45)29-21-17-27(18-22-29)43-47-33-25-42-34(26-41(33)55-43)48-44(56-42)28-19-23-30(24-20-28)52-38-14-6-8-16-40(38)54-36-12-4-2-10-32(36)50-46(52)54/h1-26H
InChIKeySYHUKNXYTAJESA-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 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 118532546) is 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is c1ccc2c(c1)nc1n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5o4)cc3)c3ccccc3n21.
What is the InChIKey of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is SYHUKNXYTAJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8O2/c1-3-11-35-31(9-1)49-45-51(37-13-5-7-15-39(37)53(35)45)29-21-17-27(18-22-29)43-47-33-25-42-34(26-41(33)55-43)48-44(56-42)28-19-23-30(24-20-28)52-38-14-6-8-16-40(38)54-36-12-4-2-10-32(36)50-46(52)54/h1-26H.
What are the key properties of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[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 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 118532546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).