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

C59H38N2S — CID 171603348

IUPAC4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc(-c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-54(40-30-28-39(29-31-40)42-32-34-50-49-25-13-15-27-56(49)62-57(50)37-42)38-55(61-58)48-24-11-10-22-46(48)43-33-35-53-51(36-43)47-23-12-14-26-52(47)59(53,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H
InChIKeyHYVJQNOISPHNDW-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

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

4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603348) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603348
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc(-c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-54(40-30-28-39(29-31-40)42-32-34-50-49-25-13-15-27-56(49)62-57(50)37-42)38-55(61-58)48-24-11-10-22-46(48)43-33-35-53-51(36-43)47-23-12-14-26-52(47)59(53,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H
InChIKeyHYVJQNOISPHNDW-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-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168778038
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine (CID 171603348) is 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc(-c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is HYVJQNOISPHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-16-41(17-5-1)58-60-54(40-30-28-39(29-31-40)42-32-34-50-49-25-13-15-27-56(49)62-57(50)37-42)38-55(61-58)48-24-11-10-22-46(48)43-33-35-53-51(36-43)47-23-12-14-26-52(47)59(53,44-18-6-2-7-19-44)45-20-8-3-9-21-45/h1-38H.
What are the key properties of 4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-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-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).