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

C58H37N3S — CID 166024873

IUPAC2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C58H37N3S/c1-4-18-38(19-5-1)55-59-56(42-23-15-21-40(37-42)39-20-14-22-41(36-39)45-30-16-31-47-46-28-11-13-35-52(46)62-54(45)47)61-57(60-55)49-32-17-34-51-53(49)48-29-10-12-33-50(48)58(51,43-24-6-2-7-25-43)44-26-8-3-9-27-44/h1-37H
InChIKeyGQPSYKAOAOLXSQ-UHFFFAOYSA-N
MW808.02 g/mol
LogP14.94
Rot. Bonds7

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

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine (PubChem CID 166024873) has the molecular formula C58H37N3S and a molecular weight of 808.02 g/mol. Its IUPAC name is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
PubChem CID166024873
Molecular FormulaC58H37N3S
Molecular Weight808.02 g/mol
Exact Mass807.27
IUPAC Name2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C58H37N3S/c1-4-18-38(19-5-1)55-59-56(42-23-15-21-40(37-42)39-20-14-22-41(36-39)45-30-16-31-47-46-28-11-13-35-52(46)62-54(45)47)61-57(60-55)49-32-17-34-51-53(49)48-29-10-12-33-50(48)58(51,43-24-6-2-7-25-43)44-26-8-3-9-27-44/h1-37H
InChIKeyGQPSYKAOAOLXSQ-UHFFFAOYSA-N
XLogP14.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.02
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-phenyl-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167570487
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 166024821
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-dibenzothiophen-4-yl-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 163760786
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167624285
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024815
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167638600
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine (CID 166024873) is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is GQPSYKAOAOLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3S/c1-4-18-38(19-5-1)55-59-56(42-23-15-21-40(37-42)39-20-14-22-41(36-39)45-30-16-31-47-46-28-11-13-35-52(46)62-54(45)47)61-57(60-55)49-32-17-34-51-53(49)48-29-10-12-33-50(48)58(51,43-24-6-2-7-25-43)44-26-8-3-9-27-44/h1-37H.
What are the key properties of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine?
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 808.02 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166024873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).