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

C32H11N17S3 — CID 138721919

IUPAC4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ncc2c(n1)sc1nc(-c3ncc4c(n3)sc3c(-c5ncc6sc7cnc(-n8c9ncncc9c9nccnc98)nc7c6n5)ncnc34)cnc12
InChIInChI=1S/C32H11N17S3/c1-2-36-28-19(35-1)12-3-33-9-43-27(12)49(28)32-40-8-17-22(47-32)21-16(50-17)7-39-26(46-21)23-24-18(41-11-42-23)14-5-38-25(48-30(14)51-24)15-6-37-20-13-4-34-10-44-29(13)52-31(20)45-15/h1-11H
InChIKeyJGLFPMCENFIURE-UHFFFAOYSA-N
MW729.76 g/mol
LogP5.54
Rot. Bonds3

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

4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138721919) has the molecular formula C32H11N17S3 and a molecular weight of 729.76 g/mol. Its IUPAC name is 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID138721919
Molecular FormulaC32H11N17S3
Molecular Weight729.76 g/mol
Exact Mass729.05
IUPAC Name4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ncc2c(n1)sc1nc(-c3ncc4c(n3)sc3c(-c5ncc6sc7cnc(-n8c9ncncc9c9nccnc98)nc7c6n5)ncnc34)cnc12
InChIInChI=1S/C32H11N17S3/c1-2-36-28-19(35-1)12-3-33-9-43-27(12)49(28)32-40-8-17-22(47-32)21-16(50-17)7-39-26(46-21)23-24-18(41-11-42-23)14-5-38-25(48-30(14)51-24)15-6-37-20-13-4-34-10-44-29(13)52-31(20)45-15/h1-11H
InChIKeyJGLFPMCENFIURE-UHFFFAOYSA-N
XLogP5.54
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-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-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138721919) is 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ncc2c(n1)sc1nc(-c3ncc4c(n3)sc3c(-c5ncc6sc7cnc(-n8c9ncncc9c9nccnc98)nc7c6n5)ncnc34)cnc12.
What is the InChIKey of 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is JGLFPMCENFIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H11N17S3/c1-2-36-28-19(35-1)12-3-33-9-43-27(12)49(28)32-40-8-17-22(47-32)21-16(50-17)7-39-26(46-21)23-24-18(41-11-42-23)14-5-38-25(48-30(14)51-24)15-6-37-20-13-4-34-10-44-29(13)52-31(20)45-15/h1-11H.
What are the key properties of 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 729.76 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).