5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane

C108H75N29O5S2 — CID 158478594

IUPAC5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane
SMILESCC.CC.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1noc(-n2c3ccccc3n3c4ccccc4nc23)n1.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21
InChIInChI=1S/2C28H16N8O.C16H11N5O.2C16H10N4OS.2C2H6/c2*1-3-11-19-17(9-1)29-26-33(19)21-13-5-7-15-23(21)35(26)25-31-28(37-32-25)36-24-16-8-6-14-22(24)34-20-12-4-2-10-18(20)30-27(34)36;1-10-17-16(22-19-10)21-14-9-5-4-8-13(14)20-12-7-3-2-6-11(12)18-15(20)21;2*1-9-17-15(19-21-9)10-5-4-7-12-14(10)18-16-20(12)11-6-2-3-8-13(11)22-16;2*1-2/h2*1-16H;2-9H,1H3;2*2-8H,1H3;2*1-2H3
InChIKeyHHFYQRZIOCVVPW-UHFFFAOYSA-N
MW1923.12 g/mol
LogP24.41
Rot. Bonds7

About 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane

5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane (PubChem CID 158478594) has the molecular formula C108H75N29O5S2 and a molecular weight of 1923.12 g/mol. Its IUPAC name is 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane.

Molecular Properties

Compound Name5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane
PubChem CID158478594
Molecular FormulaC108H75N29O5S2
Molecular Weight1923.12 g/mol
Exact Mass1921.59
IUPAC Name5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane
SMILESCC.CC.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1noc(-n2c3ccccc3n3c4ccccc4nc23)n1.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21
InChIInChI=1S/2C28H16N8O.C16H11N5O.2C16H10N4OS.2C2H6/c2*1-3-11-19-17(9-1)29-26-33(19)21-13-5-7-15-23(21)35(26)25-31-28(37-32-25)36-24-16-8-6-14-22(24)34-20-12-4-2-10-18(20)30-27(34)36;1-10-17-16(22-19-10)21-14-9-5-4-8-13(14)20-12-7-3-2-6-11(12)18-15(20)21;2*1-9-17-15(19-21-9)10-5-4-7-12-14(10)18-16-20(12)11-6-2-3-8-13(11)22-16;2*1-2/h2*1-16H;2-9H,1H3;2*2-8H,1H3;2*1-2H3
InChIKeyHHFYQRZIOCVVPW-UHFFFAOYSA-N
XLogP24.41
TPSA340.35 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds7
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.12
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane?
The IUPAC name of 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane (CID 158478594) is 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane.
What is the SMILES notation for 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane?
The canonical SMILES for 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane is CC.CC.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1nc(-c2cccc3c2nc2sc4ccccc4n23)no1.Cc1noc(-n2c3ccccc3n3c4ccccc4nc23)n1.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21.c1ccc2c(c1)nc1n(-c3noc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21.
What is the InChIKey of 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane?
The InChIKey is HHFYQRZIOCVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H16N8O.C16H11N5O.2C16H10N4OS.2C2H6/c2*1-3-11-19-17(9-1)29-26-33(19)21-13-5-7-15-23(21)35(26)25-31-28(37-32-25)36-24-16-8-6-14-22(24)34-20-12-4-2-10-18(20)30-27(34)36;1-10-17-16(22-19-10)21-14-9-5-4-8-13(14)20-12-7-3-2-6-11(12)18-15(20)21;2*1-9-17-15(19-21-9)10-5-4-7-12-14(10)18-16-20(12)11-6-2-3-8-13(11)22-16;2*1-2/h2*1-16H;2-9H,1H3;2*2-8H,1H3;2*1-2H3.
What are the key properties of 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane?
5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane has a molecular weight of 1923.12 g/mol, XLogP of 24.41, 7 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole;bis(3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-methyl-1,2,4-oxadiazole);bis(3,5-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-1,2,4-oxadiazole);ethane is sourced from PubChem (CID 158478594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).