2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine

C45H27N3OS — CID 170191917

IUPAC2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)31-23-25-37-39(26-31)49-38-20-11-19-36(42(37)38)33-17-8-7-16-32(33)30-22-24-35-34-18-9-10-21-40(34)50-41(35)27-30/h1-27H
InChIKeyDJIOKGRQEGRRJR-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine

2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170191917) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID170191917
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)31-23-25-37-39(26-31)49-38-20-11-19-36(42(37)38)33-17-8-7-16-32(33)30-22-24-35-34-18-9-10-21-40(34)50-41(35)27-30/h1-27H
InChIKeyDJIOKGRQEGRRJR-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2-dibenzothiophen-3-yl-4-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166742671
2-dibenzofuran-3-yl-4-[6-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192733
2,4-diphenyl-6-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198709
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158691647
2-(7-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 155477532
2-[8-(2-dibenzofuran-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192055
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-[9-(2-dibenzofuran-1-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773441

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 170191917) is 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1.
What is the InChIKey of 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is DJIOKGRQEGRRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)31-23-25-37-39(26-31)49-38-20-11-19-36(42(37)38)33-17-8-7-16-32(33)30-22-24-35-34-18-9-10-21-40(34)50-41(35)27-30/h1-27H.
What are the key properties of 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170191917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).