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

C28H13N9OS — CID 138721964

IUPAC4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1
InChIInChI=1S/C28H13N9OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20/h1-13H
InChIKeyRWQMHTUDYRQFLB-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.88
Rot. Bonds2

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

4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138721964) has the molecular formula C28H13N9OS and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID138721964
Molecular FormulaC28H13N9OS
Molecular Weight523.54 g/mol
Exact Mass523.10
IUPAC Name4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1
InChIInChI=1S/C28H13N9OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20/h1-13H
InChIKeyRWQMHTUDYRQFLB-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-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138721964) is 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1cnc2c3c(-c4cncc5sc6cnccc6c45)nccc3n(-c3cnc4oc5ncncc5c4n3)c2c1.
What is the InChIKey of 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is RWQMHTUDYRQFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N9OS/c1-2-18-26(32-5-1)23-17(37(18)21-12-34-28-25(36-21)16-9-31-13-35-27(16)38-28)4-7-33-24(23)15-8-30-11-20-22(15)14-3-6-29-10-19(14)39-20/h1-13H.
What are the key properties of 4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4-[13-(8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-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-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138721964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).