6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene

C38H19N3S2 — CID 129092583

IUPAC6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1c2sc4cc(-c5ccc6c(c5)sc5ccccc56)ccc4c2cc2c4ccccc4n3c21
InChIInChI=1S/C38H19N3S2/c1-5-11-30-22(7-1)26-19-27-25-16-14-21(20-13-15-24-23-8-2-6-12-31(23)42-32(24)17-20)18-33(25)43-37(27)34-35-38(41(30)36(26)34)40-29-10-4-3-9-28(29)39-35/h1-19H
InChIKeyJRMIWHQQMFDFOV-UHFFFAOYSA-N
MW581.73 g/mol
LogP11.18
Rot. Bonds1

About 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene

6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 129092583) has the molecular formula C38H19N3S2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene
PubChem CID129092583
Molecular FormulaC38H19N3S2
Molecular Weight581.73 g/mol
Exact Mass581.10
IUPAC Name6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1c2sc4cc(-c5ccc6c(c5)sc5ccccc56)ccc4c2cc2c4ccccc4n3c21
InChIInChI=1S/C38H19N3S2/c1-5-11-30-22(7-1)26-19-27-25-16-14-21(20-13-15-24-23-8-2-6-12-31(23)42-32(24)17-20)18-33(25)43-37(27)34-35-38(41(30)36(26)34)40-29-10-4-3-9-28(29)39-35/h1-19H
InChIKeyJRMIWHQQMFDFOV-UHFFFAOYSA-N
XLogP11.18
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?
The IUPAC name of 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene (CID 129092583) is 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?
The canonical SMILES for 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene is c1ccc2nc3c(nc2c1)c1c2sc4cc(-c5ccc6c(c5)sc5ccccc56)ccc4c2cc2c4ccccc4n3c21.
What is the InChIKey of 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?
The InChIKey is JRMIWHQQMFDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3S2/c1-5-11-30-22(7-1)26-19-27-25-16-14-21(20-13-15-24-23-8-2-6-12-31(23)42-32(24)17-20)18-33(25)43-37(27)34-35-38(41(30)36(26)34)40-29-10-4-3-9-28(29)39-35/h1-19H.
What are the key properties of 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?
6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 581.73 g/mol, XLogP of 11.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-3-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129092583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).