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

C29H14N8OS — CID 138721967

IUPAC6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cnc2oc3c(-c4cnc5sc6ncc(-n7c8cccnc8c8nccnc87)cc6c5c4)nccc3c2c1
InChIInChI=1S/C29H14N8OS/c1-3-18-17-5-8-31-22(25(17)38-27(18)34-7-1)15-11-19-20-12-16(14-36-29(20)39-28(19)35-13-15)37-21-4-2-6-30-23(21)24-26(37)33-10-9-32-24/h1-14H
InChIKeyYCILJCRMGLDMPL-UHFFFAOYSA-N
MW522.55 g/mol
LogP6.48
Rot. Bonds2

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

6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138721967) has the molecular formula C29H14N8OS and a molecular weight of 522.55 g/mol. Its IUPAC name is 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138721967
Molecular FormulaC29H14N8OS
Molecular Weight522.55 g/mol
Exact Mass522.10
IUPAC Name6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cnc2oc3c(-c4cnc5sc6ncc(-n7c8cccnc8c8nccnc87)cc6c5c4)nccc3c2c1
InChIInChI=1S/C29H14N8OS/c1-3-18-17-5-8-31-22(25(17)38-27(18)34-7-1)15-11-19-20-12-16(14-36-29(20)39-28(19)35-13-15)37-21-4-2-6-30-23(21)24-26(37)33-10-9-32-24/h1-14H
InChIKeyYCILJCRMGLDMPL-UHFFFAOYSA-N
XLogP6.48
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-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 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138721967) is 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cnc2oc3c(-c4cnc5sc6ncc(-n7c8cccnc8c8nccnc87)cc6c5c4)nccc3c2c1.
What is the InChIKey of 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YCILJCRMGLDMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14N8OS/c1-3-18-17-5-8-31-22(25(17)38-27(18)34-7-1)15-11-19-20-12-16(14-36-29(20)39-28(19)35-13-15)37-21-4-2-6-30-23(21)24-26(37)33-10-9-32-24/h1-14H.
What are the key properties of 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 522.55 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[12-(3,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138721967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).