1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene

C110H76N6O5S9 — CID 158009289

About 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene

1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene (PubChem CID 158009289) has the molecular formula C110H76N6O5S9 and a molecular weight of 1850.46 g/mol. Its IUPAC name is 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene.

Molecular Properties

• Compound Name: 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
• PubChem CID: 158009289
• Molecular Formula: C110H76N6O5S9
• Molecular Weight: 1850.46 g/mol
• Exact Mass: 1848.34
• IUPAC Name: 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
• SMILES: C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1c3ccccc3sc21.c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31.c1ccc2occc2c1.c1cscn1.c1nc2scnc2s1
• InChI: InChI=1S/C22H12S2.C14H8S2.C13H9N.C12H8O.C8H7N.C8H6O.C7H7N.C7H6O.C6H4O2.C6H4S2.C4H2N2S2.C3H3NS/c1-3-7-15-11-19-17(9-13(15)5-1)21-22(23-19)18-10-14-6-2-4-8-16(14)12-20(18)24-21;1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;2*1-3-7-6-2-4-8-5(1)6;1-5-3-4(7-1)6-2-8-3;1-2-5-3-4-1/h1-12H;1-8H;1-9H;1-8H;1-6,9H;1-6H;1,3-5,8H,2H2;1,3-5H,2H2;2*1-4H;1-2H;1-3H
• InChIKey: FERKKRJLUZWTHV-UHFFFAOYSA-N
• XLogP: 35.74
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.46
LogP ≤ 5	35.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?

The IUPAC name of 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene (CID 158009289) is 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene.

What is the SMILES notation for 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?

The canonical SMILES for 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene is C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1c3ccccc3sc21.c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31.c1ccc2occc2c1.c1cscn1.c1nc2scnc2s1.

What is the InChIKey of 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?

The InChIKey is FERKKRJLUZWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S2.C14H8S2.C13H9N.C12H8O.C8H7N.C8H6O.C7H7N.C7H6O.C6H4O2.C6H4S2.C4H2N2S2.C3H3NS/c1-3-7-15-11-19-17(9-13(15)5-1)21-22(23-19)18-10-14-6-2-4-8-16(14)12-20(18)24-21;1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;2*1-3-7-6-2-4-8-5(1)6;1-5-3-4(7-1)6-2-8-3;1-2-5-3-4-1/h1-12H;1-8H;1-9H;1-8H;1-6,9H;1-6H;1,3-5,8H,2H2;1,3-5H,2H2;2*1-4H;1-2H;1-3H.

What are the key properties of 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?

1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene has a molecular weight of 1850.46 g/mol, XLogP of 35.74, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene is sourced from PubChem (CID 158009289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).