24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene

C38H23N3OS — CID 118616186

IUPAC24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene
SMILESC1=CC2Nc3c(n4c5ccccc5c5cc6c7ccccc7oc6c3c54)NC2C=C1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C38H23N3OS/c1-4-10-30-22(7-1)26-19-27-23-8-2-5-11-31(23)42-37(27)34-35-38(41(30)36(26)34)40-29-18-21(13-15-28(29)39-35)20-14-16-33-25(17-20)24-9-3-6-12-32(24)43-33/h1-19,28-29,39-40H
InChIKeySJRFFBCATJFYLE-UHFFFAOYSA-N
MW569.69 g/mol
LogP10.18
Rot. Bonds1

About 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene

24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene (PubChem CID 118616186) has the molecular formula C38H23N3OS and a molecular weight of 569.69 g/mol. Its IUPAC name is 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene.

Molecular Properties

Compound Name24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene
PubChem CID118616186
Molecular FormulaC38H23N3OS
Molecular Weight569.69 g/mol
Exact Mass569.16
IUPAC Name24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene
SMILESC1=CC2Nc3c(n4c5ccccc5c5cc6c7ccccc7oc6c3c54)NC2C=C1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C38H23N3OS/c1-4-10-30-22(7-1)26-19-27-23-8-2-5-11-31(23)42-37(27)34-35-38(41(30)36(26)34)40-29-18-21(13-15-28(29)39-35)20-14-16-33-25(17-20)24-9-3-6-12-32(24)43-33/h1-19,28-29,39-40H
InChIKeySJRFFBCATJFYLE-UHFFFAOYSA-N
XLogP10.18
TPSA41.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene with MolForge

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Related Compounds

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CID 135298403
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
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CID 170280291
2-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzofuran;9-[3,5-di(dibenzofuran-2-yl)phenyl]carbazole;2-[3,5-di(dibenzothiophen-2-yl)phenyl]dibenzofuran
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2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
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CID 144984427
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CID 166698963
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CID 144984482
21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
CID 145027876

Frequently Asked Questions

What is the IUPAC name of 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene?
The IUPAC name of 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene (CID 118616186) is 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene.
What is the SMILES notation for 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene?
The canonical SMILES for 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene is C1=CC2Nc3c(n4c5ccccc5c5cc6c7ccccc7oc6c3c54)NC2C=C1c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene?
The InChIKey is SJRFFBCATJFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3OS/c1-4-10-30-22(7-1)26-19-27-23-8-2-5-11-31(23)42-37(27)34-35-38(41(30)36(26)34)40-29-18-21(13-15-28(29)39-35)20-14-16-33-25(17-20)24-9-3-6-12-32(24)43-33/h1-19,28-29,39-40H.
What are the key properties of 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene?
24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene has a molecular weight of 569.69 g/mol, XLogP of 10.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene is sourced from PubChem (CID 118616186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).