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

C29H14N8OS — CID 138721775

IUPAC6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)sc1ncc(-n3c4cncnc4c4c(-c5cncc6c5oc5ccncc56)cncc43)cc12
InChIInChI=1S/C29H14N8OS/c1-3-31-13-25-16(1)17-5-15(6-35-29(17)39-25)37-22-11-33-8-19(26(22)27-23(37)12-34-14-36-27)21-10-32-9-20-18-7-30-4-2-24(18)38-28(20)21/h1-14H
InChIKeyMZKMHOXJMWJXTK-UHFFFAOYSA-N
MW522.55 g/mol
LogP6.48
Rot. Bonds2

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

6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 138721775) has the molecular formula C29H14N8OS and a molecular weight of 522.55 g/mol. Its IUPAC name is 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID138721775
Molecular FormulaC29H14N8OS
Molecular Weight522.55 g/mol
Exact Mass522.10
IUPAC Name6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)sc1ncc(-n3c4cncnc4c4c(-c5cncc6c5oc5ccncc56)cncc43)cc12
InChIInChI=1S/C29H14N8OS/c1-3-31-13-25-16(1)17-5-15(6-35-29(17)39-25)37-22-11-33-8-19(26(22)27-23(37)12-34-14-36-27)21-10-32-9-20-18-7-30-4-2-24(18)38-28(20)21/h1-14H
InChIKeyMZKMHOXJMWJXTK-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-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 138721775) is 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc2c(cn1)sc1ncc(-n3c4cncnc4c4c(-c5cncc6c5oc5ccncc56)cncc43)cc12.
What is the InChIKey of 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is MZKMHOXJMWJXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14N8OS/c1-3-31-13-25-16(1)17-5-15(6-35-29(17)39-25)37-22-11-33-8-19(26(22)27-23(37)12-34-14-36-27)21-10-32-9-20-18-7-30-4-2-24(18)38-28(20)21/h1-14H.
What are the key properties of 6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
6-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-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-[8-(8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-13-yl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 138721775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).