3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C32H17N3OS — CID 122524234

About 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 122524234) has the molecular formula C32H17N3OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• PubChem CID: 122524234
• Molecular Formula: C32H17N3OS
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.11
• IUPAC Name: 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5c6cc7cncnc7cc6sc5c43)cc12
• InChI: InChI=1S/C32H17N3OS/c1-3-7-27-20(5-1)22-10-11-23-25-13-18-16-33-17-34-26(18)15-30(25)37-32(23)31(22)35(27)19-9-12-29-24(14-19)21-6-2-4-8-28(21)36-29/h1-17H
• InChIKey: AOSHVJMZVOAWNC-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 122524234) is 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5c6cc7cncnc7cc6sc5c43)cc12.

What is the InChIKey of 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The InChIKey is AOSHVJMZVOAWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3OS/c1-3-7-27-20(5-1)22-10-11-23-25-13-18-16-33-17-34-26(18)15-30(25)37-32(23)31(22)35(27)19-9-12-29-24(14-19)21-6-2-4-8-28(21)36-29/h1-17H.

What are the key properties of 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 491.58 g/mol, XLogP of 8.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-2-yl-24-thia-3,18,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 122524234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).