4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

C59H38N2S — CID 171582961

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C59H38N2S/c1-5-19-39(20-6-1)41-35-42(46-29-17-30-48-47-27-14-16-34-55(47)62-57(46)48)37-43(36-41)53-38-54(61-58(60-53)40-21-7-2-8-22-40)50-31-18-33-52-56(50)49-28-13-15-32-51(49)59(52,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-38H
InChIKeyCTCXHXMQBHTKLI-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

About 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 171582961) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID171582961
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C59H38N2S/c1-5-19-39(20-6-1)41-35-42(46-29-17-30-48-47-27-14-16-34-55(47)62-57(46)48)37-43(36-41)53-38-54(61-58(60-53)40-21-7-2-8-22-40)50-31-18-33-52-56(50)49-28-13-15-32-51(49)59(52,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-38H
InChIKeyCTCXHXMQBHTKLI-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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
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
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171601845
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-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585779

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (CID 171582961) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is CTCXHXMQBHTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-5-19-39(20-6-1)41-35-42(46-29-17-30-48-47-27-14-16-34-55(47)62-57(46)48)37-43(36-41)53-38-54(61-58(60-53)40-21-7-2-8-22-40)50-31-18-33-52-56(50)49-28-13-15-32-51(49)59(52,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-38H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-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-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).