4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine

C59H38N2S — CID 167348948

IUPAC4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C59H38N2S/c1-5-18-39(19-6-1)41-32-35-47(51(36-41)40-20-7-2-8-21-40)54-38-55(50-29-17-28-49-48-27-14-16-31-56(48)62-57(49)50)61-58(60-54)42-33-34-46-45-26-13-15-30-52(45)59(53(46)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H
InChIKeyRSDSXVWGTHMOKG-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

About 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine

4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine (PubChem CID 167348948) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
PubChem CID167348948
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C59H38N2S/c1-5-18-39(19-6-1)41-32-35-47(51(36-41)40-20-7-2-8-21-40)54-38-55(50-29-17-28-49-48-27-14-16-31-56(48)62-57(49)50)61-58(60-54)42-33-34-46-45-26-13-15-30-52(45)59(53(46)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H
InChIKeyRSDSXVWGTHMOKG-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

2-dibenzothiophen-4-yl-4-(9,9-diphenylfluoren-2-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 146669934
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
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
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
2-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145377395

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine (CID 167348948) is 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The InChIKey is RSDSXVWGTHMOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-5-18-39(19-6-1)41-32-35-47(51(36-41)40-20-7-2-8-21-40)54-38-55(50-29-17-28-49-48-27-14-16-31-56(48)62-57(49)50)61-58(60-54)42-33-34-46-45-26-13-15-30-52(45)59(53(46)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H.
What are the key properties of 4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine?
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine 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-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine is sourced from PubChem (CID 167348948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).