8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine

C31H16N6OS — CID 138722062

IUPAC8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cnc2c(c1)sc1c(-c3cnc4c(c3)c3ncccc3n4-c3ccc4oc5ccncc5c4c3)ccnc12
InChIInChI=1S/C31H16N6OS/c1-3-23-27(33-9-1)21-13-17(19-7-12-35-29-28-26(39-30(19)29)4-2-10-34-28)15-36-31(21)37(23)18-5-6-24-20(14-18)22-16-32-11-8-25(22)38-24/h1-16H
InChIKeyHLHKCQKEHUJZRH-UHFFFAOYSA-N
MW520.58 g/mol
LogP7.69
Rot. Bonds2

About 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine

8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 138722062) has the molecular formula C31H16N6OS and a molecular weight of 520.58 g/mol. Its IUPAC name is 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine
PubChem CID138722062
Molecular FormulaC31H16N6OS
Molecular Weight520.58 g/mol
Exact Mass520.11
IUPAC Name8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cnc2c(c1)sc1c(-c3cnc4c(c3)c3ncccc3n4-c3ccc4oc5ccncc5c4c3)ccnc12
InChIInChI=1S/C31H16N6OS/c1-3-23-27(33-9-1)21-13-17(19-7-12-35-29-28-26(39-30(19)29)4-2-10-34-28)15-36-31(21)37(23)18-5-6-24-20(14-18)22-16-32-11-8-25(22)38-24/h1-16H
InChIKeyHLHKCQKEHUJZRH-UHFFFAOYSA-N
XLogP7.69
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine (CID 138722062) is 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine is c1cnc2c(c1)sc1c(-c3cnc4c(c3)c3ncccc3n4-c3ccc4oc5ccncc5c4c3)ccnc12.
What is the InChIKey of 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is HLHKCQKEHUJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N6OS/c1-3-23-27(33-9-1)21-13-17(19-7-12-35-29-28-26(39-30(19)29)4-2-10-34-28)15-36-31(21)37(23)18-5-6-24-20(14-18)22-16-32-11-8-25(22)38-24/h1-16H.
What are the key properties of 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine?
8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 520.58 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 138722062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).