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

C25H10N12OS — CID 138722065

IUPAC12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ncc2c(n1)oc1ncc(-n3c4nccnc4c4nc(-c5cnc6sc7ncncc7c6n5)cnc43)cc12
InChIInChI=1S/C25H10N12OS/c1-2-29-20-18(28-1)19-21(37(20)11-3-12-13-5-26-9-33-23(13)38-22(12)31-4-11)30-7-15(36-19)16-8-32-25-17(35-16)14-6-27-10-34-24(14)39-25/h1-10H
InChIKeyQFWNMTFVFQFAIF-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.06
Rot. Bonds2

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

12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 138722065) has the molecular formula C25H10N12OS and a molecular weight of 526.51 g/mol. Its IUPAC name is 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID138722065
Molecular FormulaC25H10N12OS
Molecular Weight526.51 g/mol
Exact Mass526.08
IUPAC Name12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ncc2c(n1)oc1ncc(-n3c4nccnc4c4nc(-c5cnc6sc7ncncc7c6n5)cnc43)cc12
InChIInChI=1S/C25H10N12OS/c1-2-29-20-18(28-1)19-21(37(20)11-3-12-13-5-26-9-33-23(13)38-22(12)31-4-11)30-7-15(36-19)16-8-32-25-17(35-16)14-6-27-10-34-24(14)39-25/h1-10H
InChIKeyQFWNMTFVFQFAIF-UHFFFAOYSA-N
XLogP4.06
TPSA159.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-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-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 138722065) is 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ncc2c(n1)oc1ncc(-n3c4nccnc4c4nc(-c5cnc6sc7ncncc7c6n5)cnc43)cc12.
What is the InChIKey of 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QFWNMTFVFQFAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H10N12OS/c1-2-29-20-18(28-1)19-21(37(20)11-3-12-13-5-26-9-33-23(13)38-22(12)31-4-11)30-7-15(36-19)16-8-32-25-17(35-16)14-6-27-10-34-24(14)39-25/h1-10H.
What are the key properties of 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 526.51 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-8-oxa-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 138722065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).