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

C28H13N9OS — CID 138721966

IUPAC12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1
InChIInChI=1S/C28H13N9OS/c1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14/h1-13H
InChIKeyQEVYWEFALXDPAM-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.88
Rot. Bonds2

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

12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 138721966) has the molecular formula C28H13N9OS and a molecular weight of 523.54 g/mol. Its IUPAC name is 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID138721966
Molecular FormulaC28H13N9OS
Molecular Weight523.54 g/mol
Exact Mass523.10
IUPAC Name12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1
InChIInChI=1S/C28H13N9OS/c1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14/h1-13H
InChIKeyQEVYWEFALXDPAM-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 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 138721966) is 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cnc2c3ncncc3n(-c3ccnc4sc5c(-c6cnc7oc8nccnc8c7c6)ccnc5c34)c2c1.
What is the InChIKey of 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QEVYWEFALXDPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N9OS/c1-2-18-22(30-5-1)23-19(12-29-13-36-23)37(18)17-4-7-34-28-20(17)24-25(39-28)15(3-6-31-24)14-10-16-21-27(33-9-8-32-21)38-26(16)35-11-14/h1-13H.
What are the key properties of 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-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 12-[13-(3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 138721966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).