2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene

C80H58N6O5S6 — CID 161221586

About 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene

2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene (PubChem CID 161221586) has the molecular formula C80H58N6O5S6 and a molecular weight of 1375.78 g/mol. Its IUPAC name is 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene.

Molecular Properties

• Compound Name: 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene
• PubChem CID: 161221586
• Molecular Formula: C80H58N6O5S6
• Molecular Weight: 1375.78 g/mol
• Exact Mass: 1374.28
• IUPAC Name: 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene
• SMILES: c1cc2[nH]ccc2[nH]1.c1cc2occc2[nH]1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nsnc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C12H9N.C12H8O.C12H8S.C8H6S.C6H4N2S.C6H6N2.C6H5NO.C6H4O2.C6H4OS.C6H4S2/c3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-8,13H;2*1-8H;1-6H;1-4H;1-4,7-8H;1-4,7H;3*1-4H
• InChIKey: UXOSZHVKSHZEIW-UHFFFAOYSA-N
• XLogP: 26.29
• TPSA: 154.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.78
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene?

The IUPAC name of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene (CID 161221586) is 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene.

What is the SMILES notation for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene?

The canonical SMILES for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene is c1cc2[nH]ccc2[nH]1.c1cc2occc2[nH]1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nsnc2c1.c1ccc2sccc2c1.

What is the InChIKey of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene?

The InChIKey is UXOSZHVKSHZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C12H8O.C12H8S.C8H6S.C6H4N2S.C6H6N2.C6H5NO.C6H4O2.C6H4OS.C6H4S2/c3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-8,13H;2*1-8H;1-6H;1-4H;1-4,7-8H;1-4,7H;3*1-4H.

What are the key properties of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene?

2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene has a molecular weight of 1375.78 g/mol, XLogP of 26.29, 0 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;1,4-dihydropyrrolo[3,2-b]pyrrole;furo[3,2-b]furan;4H-furo[3,2-b]pyrrole;thieno[3,2-b]furan;thieno[3,2-b]thiophene is sourced from PubChem (CID 161221586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).