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

C44H26N4OS — CID 90265583

IUPAC8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C44H26N4OS/c1-2-15-40-35(13-1)36-24-32(17-19-41(36)50-40)30-10-5-12-34(23-30)44-47-26-46-43(48-44)33-11-4-9-29(22-33)27-7-3-8-28(21-27)31-16-18-38-37(25-31)42-39(49-38)14-6-20-45-42/h1-26H
InChIKeyBHDSNPCHUPMFMY-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-b]pyridine

8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90265583) 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-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID90265583
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-b]pyridine
SMILESc1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C44H26N4OS/c1-2-15-40-35(13-1)36-24-32(17-19-41(36)50-40)30-10-5-12-34(23-30)44-47-26-46-43(48-44)33-11-4-9-29(22-33)27-7-3-8-28(21-27)31-16-18-38-37(25-31)42-39(49-38)14-6-20-45-42/h1-26H
InChIKeyBHDSNPCHUPMFMY-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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Related Compounds

CID 89994793
CID 89994793
CID 90352522
CID 90352522
CID 117659653
CID 117659653
CID 138519456
CID 138519456
CID 138519725
CID 138519725
CID 147710318
CID 147710318
CID 149135658
CID 149135658
CID 155096654
CID 155096654
CID 155096700
CID 155096700
CID 155096713
CID 155096713
CID 156341426
CID 156341426
CID 156341436
CID 156341436

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-b]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-b]pyridine (CID 90265583) is 8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]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-b]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-b]pyridine is c1cc(-c2cccc(-c3ncnc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)n3)c2)cc(-c2ccc3oc4cccnc4c3c2)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-b]pyridine?
The InChIKey is BHDSNPCHUPMFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-2-15-40-35(13-1)36-24-32(17-19-41(36)50-40)30-10-5-12-34(23-30)44-47-26-46-43(48-44)33-11-4-9-29(22-33)27-7-3-8-28(21-27)31-16-18-38-37(25-31)42-39(49-38)14-6-20-45-42/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-b]pyridine?
8-[3-[3-[4-(3-dibenzothiophen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]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-b]pyridine is sourced from PubChem (CID 90265583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).