3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H12N8OS2 — CID 138721774

IUPAC3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2oc3ncc(-c4ccnc5sc6ncncc6c45)cc3c2c(-c2cncc3c2sc2cncnc23)n1
InChIInChI=1S/C28H12N8OS2/c1-3-33-28-21(16-7-30-12-36-27(16)39-28)14(1)13-5-15-22-19(37-26(15)34-6-13)2-4-32-24(22)18-9-29-8-17-23-20(38-25(17)18)10-31-11-35-23/h1-12H
InChIKeyFNSBTCMNPOHWBY-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.82
Rot. Bonds2

About 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138721774) has the molecular formula C28H12N8OS2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138721774
Molecular FormulaC28H12N8OS2
Molecular Weight540.59 g/mol
Exact Mass540.06
IUPAC Name3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2oc3ncc(-c4ccnc5sc6ncncc6c45)cc3c2c(-c2cncc3c2sc2cncnc23)n1
InChIInChI=1S/C28H12N8OS2/c1-3-33-28-21(16-7-30-12-36-27(16)39-28)14(1)13-5-15-22-19(37-26(15)34-6-13)2-4-32-24(22)18-9-29-8-17-23-20(38-25(17)18)10-31-11-35-23/h1-12H
InChIKeyFNSBTCMNPOHWBY-UHFFFAOYSA-N
XLogP6.82
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138721774) is 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc2oc3ncc(-c4ccnc5sc6ncncc6c45)cc3c2c(-c2cncc3c2sc2cncnc23)n1.
What is the InChIKey of 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FNSBTCMNPOHWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N8OS2/c1-3-33-28-21(16-7-30-12-36-27(16)39-28)14(1)13-5-15-22-19(37-26(15)34-6-13)2-4-32-24(22)18-9-29-8-17-23-20(38-25(17)18)10-31-11-35-23/h1-12H.
What are the key properties of 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 540.59 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-10-yl)-12-(8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138721774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).