8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine

C44H26N4OS — CID 90265631

IUPAC8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4ccncc4c3c2)c1
InChIInChI=1S/C44H26N4OS/c1-2-13-41-35(12-1)37-24-32(15-17-42(37)50-41)30-9-5-11-34(22-30)44-47-26-46-43(48-44)33-10-4-8-29(21-33)27-6-3-7-28(20-27)31-14-16-39-36(23-31)38-25-45-19-18-40(38)49-39/h1-26H
InChIKeyGLIJGGNTDJXOMQ-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

About 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine

8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 90265631) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine
PubChem CID90265631
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4ccncc4c3c2)c1
InChIInChI=1S/C44H26N4OS/c1-2-13-41-35(12-1)37-24-32(15-17-42(37)50-41)30-9-5-11-34(22-30)44-47-26-46-43(48-44)33-10-4-8-29(21-33)27-6-3-7-28(20-27)31-14-16-39-36(23-31)38-25-45-19-18-40(38)49-39/h1-26H
InChIKeyGLIJGGNTDJXOMQ-UHFFFAOYSA-N
XLogP11.87
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine (CID 90265631) is 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine is c1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4ccncc4c3c2)c1.
What is the InChIKey of 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is GLIJGGNTDJXOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-2-13-41-35(12-1)37-24-32(15-17-42(37)50-41)30-9-5-11-34(22-30)44-47-26-46-43(48-44)33-10-4-8-29(21-33)27-6-3-7-28(20-27)31-14-16-39-36(23-31)38-25-45-19-18-40(38)49-39/h1-26H.
What are the key properties of 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine?
8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 658.79 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 90265631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).