13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

C41H23N5OS2 — CID 121340970

IUPAC13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESC1=C(c2cc(-c3cc4c(cn3)oc3nc5cccnc5cc34)nc(-c3cccc4c3sc3ccccc34)n2)c2sc3ccccc3c2CC1
InChIInChI=1S/C41H23N5OS2/c1-3-15-36-22(8-1)24-10-5-12-26(38(24)48-36)31-20-34(45-40(44-31)27-13-6-11-25-23-9-2-4-16-37(23)49-39(25)27)33-18-28-29-19-32-30(14-7-17-42-32)46-41(29)47-35(28)21-43-33/h1-4,6-9,11-21H,5,10H2
InChIKeyOHQJAWYAQWFWML-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.01
Rot. Bonds3

About 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene

13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (PubChem CID 121340970) has the molecular formula C41H23N5OS2 and a molecular weight of 665.80 g/mol. Its IUPAC name is 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
PubChem CID121340970
Molecular FormulaC41H23N5OS2
Molecular Weight665.80 g/mol
Exact Mass665.13
IUPAC Name13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
SMILESC1=C(c2cc(-c3cc4c(cn3)oc3nc5cccnc5cc34)nc(-c3cccc4c3sc3ccccc34)n2)c2sc3ccccc3c2CC1
InChIInChI=1S/C41H23N5OS2/c1-3-15-36-22(8-1)24-10-5-12-26(38(24)48-36)31-20-34(45-40(44-31)27-13-6-11-25-23-9-2-4-16-37(23)49-39(25)27)33-18-28-29-19-32-30(14-7-17-42-32)46-41(29)47-35(28)21-43-33/h1-4,6-9,11-21H,5,10H2
InChIKeyOHQJAWYAQWFWML-UHFFFAOYSA-N
XLogP11.01
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The IUPAC name of 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene (CID 121340970) is 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene.
What is the SMILES notation for 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The canonical SMILES for 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is C1=C(c2cc(-c3cc4c(cn3)oc3nc5cccnc5cc34)nc(-c3cccc4c3sc3ccccc34)n2)c2sc3ccccc3c2CC1.
What is the InChIKey of 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
The InChIKey is OHQJAWYAQWFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5OS2/c1-3-15-36-22(8-1)24-10-5-12-26(38(24)48-36)31-20-34(45-40(44-31)27-13-6-11-25-23-9-2-4-16-37(23)49-39(25)27)33-18-28-29-19-32-30(14-7-17-42-32)46-41(29)47-35(28)21-43-33/h1-4,6-9,11-21H,5,10H2.
What are the key properties of 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene?
13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene has a molecular weight of 665.80 g/mol, XLogP of 11.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene is sourced from PubChem (CID 121340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).