15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene

C38H19N3OS — CID 129092656

IUPAC15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1c2c(cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c41)sc1ccccc12
InChIInChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-18-21(14-16-31(25)42-30)20-13-15-29-24(17-20)26-19-33-34(23-8-2-6-12-32(23)43-33)35-36-38(41(29)37(26)35)40-28-10-4-3-9-27(28)39-36/h1-19H
InChIKeyNPVAWTIATHSUJN-UHFFFAOYSA-N
MW565.66 g/mol
LogP10.71
Rot. Bonds1

About 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene

15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene (PubChem CID 129092656) has the molecular formula C38H19N3OS and a molecular weight of 565.66 g/mol. Its IUPAC name is 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
PubChem CID129092656
Molecular FormulaC38H19N3OS
Molecular Weight565.66 g/mol
Exact Mass565.12
IUPAC Name15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1c2c(cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c41)sc1ccccc12
InChIInChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-18-21(14-16-31(25)42-30)20-13-15-29-24(17-20)26-19-33-34(23-8-2-6-12-32(23)43-33)35-36-38(41(29)37(26)35)40-28-10-4-3-9-27(28)39-36/h1-19H
InChIKeyNPVAWTIATHSUJN-UHFFFAOYSA-N
XLogP10.71
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The IUPAC name of 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene (CID 129092656) is 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The canonical SMILES for 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene is c1ccc2nc3c(nc2c1)c1c2c(cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c41)sc1ccccc12.
What is the InChIKey of 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
The InChIKey is NPVAWTIATHSUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-18-21(14-16-31(25)42-30)20-13-15-29-24(17-20)26-19-33-34(23-8-2-6-12-32(23)43-33)35-36-38(41(29)37(26)35)40-28-10-4-3-9-27(28)39-36/h1-19H.
What are the key properties of 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene?
15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene has a molecular weight of 565.66 g/mol, XLogP of 10.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129092656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).