27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

C42H23NOS — CID 139574688

About 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (PubChem CID 139574688) has the molecular formula C42H23NOS and a molecular weight of 589.72 g/mol. Its IUPAC name is 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

Molecular Properties

• Compound Name: 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• PubChem CID: 139574688
• Molecular Formula: C42H23NOS
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.15
• IUPAC Name: 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• SMILES: c1ccc2c(c1)oc1cc(-c3ccc4c(c3)c3cccc5c6ccccc6c6cccc7sc8cccc(c8c76)n4c53)ccc12
• InChI: InChI=1S/C42H23NOS/c1-2-9-27-26(8-1)30-11-6-16-38-40(30)41-35(14-7-17-39(41)45-38)43-34-21-19-24(22-33(34)32-13-5-12-31(27)42(32)43)25-18-20-29-28-10-3-4-15-36(28)44-37(29)23-25/h1-23H
• InChIKey: XNBBMILAAYFUMB-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 17.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The IUPAC name of 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (CID 139574688) is 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

What is the SMILES notation for 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The canonical SMILES for 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is c1ccc2c(c1)oc1cc(-c3ccc4c(c3)c3cccc5c6ccccc6c6cccc7sc8cccc(c8c76)n4c53)ccc12.

What is the InChIKey of 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The InChIKey is XNBBMILAAYFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NOS/c1-2-9-27-26(8-1)30-11-6-16-38-40(30)41-35(14-7-17-39(41)45-38)43-34-21-19-24(22-33(34)32-13-5-12-31(27)42(32)43)25-18-20-29-28-10-3-4-15-36(28)44-37(29)23-25/h1-23H.

What are the key properties of 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene has a molecular weight of 589.72 g/mol, XLogP of 12.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is sourced from PubChem (CID 139574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).