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

C59H38N2S — CID 171603309

IUPAC4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-43(17-5-1)58-60-53(42-36-32-40(33-37-42)39-30-34-41(35-31-39)46-24-14-25-48-47-22-11-13-29-55(47)62-57(46)48)38-54(61-58)50-26-15-28-52-56(50)49-23-10-12-27-51(49)59(52,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H
InChIKeyOQHIVQOQQTTZRW-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

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

4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 171603309) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID171603309
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-43(17-5-1)58-60-53(42-36-32-40(33-37-42)39-30-34-41(35-31-39)46-24-14-25-48-47-22-11-13-29-55(47)62-57(46)48)38-54(61-58)50-26-15-28-52-56(50)49-23-10-12-27-51(49)59(52,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H
InChIKeyOQHIVQOQQTTZRW-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-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (CID 171603309) is 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is OQHIVQOQQTTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-16-43(17-5-1)58-60-53(42-36-32-40(33-37-42)39-30-34-41(35-31-39)46-24-14-25-48-47-22-11-13-29-55(47)62-57(46)48)38-54(61-58)50-26-15-28-52-56(50)49-23-10-12-27-51(49)59(52,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H.
What are the key properties of 4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).