3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

C32H17N3OS — CID 122524233

IUPAC3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)cccc12
InChIInChI=1S/C32H17N3OS/c1-3-9-26-18(6-1)20-12-13-22-23-16-24-25(34-15-14-33-24)17-29(23)37-32(22)30(20)35(26)27-10-5-8-21-19-7-2-4-11-28(19)36-31(21)27/h1-17H
InChIKeyJRKFRESBJVXPMG-UHFFFAOYSA-N
MW491.58 g/mol
LogP8.99
Rot. Bonds1

About 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (PubChem CID 122524233) has the molecular formula C32H17N3OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
PubChem CID122524233
Molecular FormulaC32H17N3OS
Molecular Weight491.58 g/mol
Exact Mass491.11
IUPAC Name3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)cccc12
InChIInChI=1S/C32H17N3OS/c1-3-9-26-18(6-1)20-12-13-22-23-16-24-25(34-15-14-33-24)17-29(23)37-32(22)30(20)35(26)27-10-5-8-21-19-7-2-4-11-28(19)36-31(21)27/h1-17H
InChIKeyJRKFRESBJVXPMG-UHFFFAOYSA-N
XLogP8.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The IUPAC name of 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (CID 122524233) is 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.
What is the SMILES notation for 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The canonical SMILES for 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is c1ccc2c(c1)oc1c(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6sc5c43)cccc12.
What is the InChIKey of 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
The InChIKey is JRKFRESBJVXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3OS/c1-3-9-26-18(6-1)20-12-13-22-23-16-24-25(34-15-14-33-24)17-29(23)37-32(22)30(20)35(26)27-10-5-8-21-19-7-2-4-11-28(19)36-31(21)27/h1-17H.
What are the key properties of 3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?
3-dibenzofuran-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-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-4-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 122524233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).