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

C59H38N2S — CID 171603742

IUPAC4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)cc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-53(38-54(61-58)44-19-14-18-42(36-44)43-34-35-56-50(37-43)48-24-11-13-29-55(48)62-56)40-32-30-39(31-33-40)47-26-15-28-52-57(47)49-25-10-12-27-51(49)59(52,45-20-6-2-7-21-45)46-22-8-3-9-23-46/h1-38H
InChIKeyAEDHRSWBQXZWNV-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

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

4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603742) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603742
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)cc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-53(38-54(61-58)44-19-14-18-42(36-44)43-34-35-56-50(37-43)48-24-11-13-29-55(48)62-56)40-32-30-39(31-33-40)47-26-15-28-52-57(47)49-25-10-12-27-51(49)59(52,45-20-6-2-7-21-45)46-22-8-3-9-23-46/h1-38H
InChIKeyAEDHRSWBQXZWNV-UHFFFAOYSA-N
XLogP15.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777612
2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
CID 118507891
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 171603742) is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)cc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is AEDHRSWBQXZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-53(38-54(61-58)44-19-14-18-42(36-44)43-34-35-56-50(37-43)48-24-11-13-29-55(48)62-56)40-32-30-39(31-33-40)47-26-15-28-52-57(47)49-25-10-12-27-51(49)59(52,45-20-6-2-7-21-45)46-22-8-3-9-23-46/h1-38H.
What are the key properties of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 807.03 g/mol, XLogP of 15.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).