4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

C59H38N2S — CID 171602824

IUPAC4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc(-c3ccccc3-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C59H38N2S/c1-3-18-40(19-4-1)58-60-54(38-55(61-58)48-27-10-8-23-44(48)50-29-17-30-51-49-28-13-16-33-56(49)62-57(50)51)47-26-9-7-22-43(47)39-34-36-42(37-35-39)59(41-20-5-2-6-21-41)52-31-14-11-24-45(52)46-25-12-15-32-53(46)59/h1-38H
InChIKeyAHYQKEKHOVGZKL-UHFFFAOYSA-N
MW807.03 g/mol
LogP15.54
Rot. Bonds7

About 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (PubChem CID 171602824) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
PubChem CID171602824
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc(-c3ccccc3-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C59H38N2S/c1-3-18-40(19-4-1)58-60-54(38-55(61-58)48-27-10-8-23-44(48)50-29-17-30-51-49-28-13-16-33-56(49)62-57(50)51)47-26-9-7-22-43(47)39-34-36-42(37-35-39)59(41-20-5-2-6-21-41)52-31-14-11-24-45(52)46-25-12-15-32-53(46)59/h1-38H
InChIKeyAHYQKEKHOVGZKL-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

Analyze 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145377395
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603533
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
2-dibenzothiophen-4-yl-4-(9,9-diphenylfluoren-2-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 146669934
4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 137413842

Frequently Asked Questions

What is the IUPAC name of 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (CID 171602824) is 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)cc(-c3ccccc3-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The InChIKey is AHYQKEKHOVGZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-3-18-40(19-4-1)58-60-54(38-55(61-58)48-27-10-8-23-44(48)50-29-17-30-51-49-28-13-16-33-56(49)62-57(50)51)47-26-9-7-22-43(47)39-34-36-42(37-35-39)59(41-20-5-2-6-21-41)52-31-14-11-24-45(52)46-25-12-15-32-53(46)59/h1-38H.
What are the key properties of 4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]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-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 171602824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).