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

C26H11N11OS — CID 138721914

IUPAC4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c3cncnc3n(-c3cncc4sc5ncc(-c6ncc7oc8ncncc8c7n6)nc5c34)c2c1
InChIInChI=1S/C26H11N11OS/c1-2-15-20(30-3-1)12-4-28-10-33-24(12)37(15)16-7-27-9-18-19(16)22-26(39-18)32-6-14(35-22)23-31-8-17-21(36-23)13-5-29-11-34-25(13)38-17/h1-11H
InChIKeyMGRRBXFAHZXOLX-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.67
Rot. Bonds2

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

4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138721914) has the molecular formula C26H11N11OS and a molecular weight of 525.52 g/mol. Its IUPAC name is 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID138721914
Molecular FormulaC26H11N11OS
Molecular Weight525.52 g/mol
Exact Mass525.09
IUPAC Name4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c3cncnc3n(-c3cncc4sc5ncc(-c6ncc7oc8ncncc8c7n6)nc5c34)c2c1
InChIInChI=1S/C26H11N11OS/c1-2-15-20(30-3-1)12-4-28-10-33-24(12)37(15)16-7-27-9-18-19(16)22-26(39-18)32-6-14(35-22)23-31-8-17-21(36-23)13-5-29-11-34-25(13)38-17/h1-11H
InChIKeyMGRRBXFAHZXOLX-UHFFFAOYSA-N
XLogP4.67
TPSA146.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-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-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138721914) is 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1cnc2c3cncnc3n(-c3cncc4sc5ncc(-c6ncc7oc8ncncc8c7n6)nc5c34)c2c1.
What is the InChIKey of 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is MGRRBXFAHZXOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11N11OS/c1-2-15-20(30-3-1)12-4-28-10-33-24(12)37(15)16-7-27-9-18-19(16)22-26(39-18)32-6-14(35-22)23-31-8-17-21(36-23)13-5-29-11-34-25(13)38-17/h1-11H.
What are the key properties of 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 525.52 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-(3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)-8-thia-3,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138721914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).