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

C28H13N9OS — CID 138721968

IUPAC4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cnc2c(c1)sc1c(-c3ncnc4c3c3ncncc3n4-c3ccc4oc5cnccc5c4n3)cncc12
InChIInChI=1S/C28H13N9OS/c1-2-20-24(32-6-1)15-8-30-9-16(27(15)39-20)25-22-26-17(10-31-12-33-26)37(28(22)35-13-34-25)21-4-3-18-23(36-21)14-5-7-29-11-19(14)38-18/h1-13H
InChIKeyOMITVJATNOZCHQ-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.88
Rot. Bonds2

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

4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138721968) has the molecular formula C28H13N9OS and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138721968
Molecular FormulaC28H13N9OS
Molecular Weight523.54 g/mol
Exact Mass523.10
IUPAC Name4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cnc2c(c1)sc1c(-c3ncnc4c3c3ncncc3n4-c3ccc4oc5cnccc5c4n3)cncc12
InChIInChI=1S/C28H13N9OS/c1-2-20-24(32-6-1)15-8-30-9-16(27(15)39-20)25-22-26-17(10-31-12-33-26)37(28(22)35-13-34-25)21-4-3-18-23(36-21)14-5-7-29-11-19(14)38-18/h1-13H
InChIKeyOMITVJATNOZCHQ-UHFFFAOYSA-N
XLogP5.88
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-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 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138721968) is 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cnc2c(c1)sc1c(-c3ncnc4c3c3ncncc3n4-c3ccc4oc5cnccc5c4n3)cncc12.
What is the InChIKey of 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OMITVJATNOZCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N9OS/c1-2-20-24(32-6-1)15-8-30-9-16(27(15)39-20)25-22-26-17(10-31-12-33-26)37(28(22)35-13-34-25)21-4-3-18-23(36-21)14-5-7-29-11-19(14)38-18/h1-13H.
What are the key properties of 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 523.54 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-(8-thia-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-10-yl)-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138721968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).