9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline

C42H24N4OS — CID 166502732

IUPAC9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4oc5cc6ncccc6cc5c34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-11-25(12-4-1)40-44-41(26-13-5-2-6-14-26)46-42(45-40)32-21-20-29(31-18-9-17-30-28-16-7-8-19-36(28)48-39(30)31)38-37(32)33-23-27-15-10-22-43-34(27)24-35(33)47-38/h1-24H
InChIKeyGXMCZSLAQJBWDG-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.36
Rot. Bonds4

About 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline

9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline (PubChem CID 166502732) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
PubChem CID166502732
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4oc5cc6ncccc6cc5c34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-11-25(12-4-1)40-44-41(26-13-5-2-6-14-26)46-42(45-40)32-21-20-29(31-18-9-17-30-28-16-7-8-19-36(28)48-39(30)31)38-37(32)33-23-27-15-10-22-43-34(27)24-35(33)47-38/h1-24H
InChIKeyGXMCZSLAQJBWDG-UHFFFAOYSA-N
XLogP11.36
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166974662
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-[1]benzofuro[3,2-g]quinoline
CID 166502443
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 165062826
6-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-[1]benzofuro[3,2-g]quinoline
CID 166502770
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 159172438
6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
CID 166502716
2-dibenzofuran-4-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952530
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155077944
7-dibenzothiophen-4-yl-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-g]isoquinoline
CID 166800326
2-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078930

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline?
The IUPAC name of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline (CID 166502732) is 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline.
What is the SMILES notation for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline?
The canonical SMILES for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)c4oc5cc6ncccc6cc5c34)n2)cc1.
What is the InChIKey of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline?
The InChIKey is GXMCZSLAQJBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4OS/c1-3-11-25(12-4-1)40-44-41(26-13-5-2-6-14-26)46-42(45-40)32-21-20-29(31-18-9-17-30-28-16-7-8-19-36(28)48-39(30)31)38-37(32)33-23-27-15-10-22-43-34(27)24-35(33)47-38/h1-24H.
What are the key properties of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline?
9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline has a molecular weight of 632.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline is sourced from PubChem (CID 166502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).