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

C47H30N2S — CID 171603284

IUPAC4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C47H30N2S/c1-4-16-31(17-5-1)46-48-41(30-42(49-46)38-26-14-24-35-34-22-11-13-29-43(34)50-45(35)38)37-25-15-28-40-44(37)36-23-10-12-27-39(36)47(40,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H
InChIKeyVSUZIWQOVBBOHT-UHFFFAOYSA-N
MW654.84 g/mol
LogP12.21
Rot. Bonds5

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

4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 171603284) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID171603284
Molecular FormulaC47H30N2S
Molecular Weight654.84 g/mol
Exact Mass654.21
IUPAC Name4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C47H30N2S/c1-4-16-31(17-5-1)46-48-41(30-42(49-46)38-26-14-24-35-34-22-11-13-29-43(34)50-45(35)38)37-25-15-28-40-44(37)36-23-10-12-27-39(36)47(40,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H
InChIKeyVSUZIWQOVBBOHT-UHFFFAOYSA-N
XLogP12.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
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
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
4-(1-benzothiophen-2-yl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 146186763
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
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-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (CID 171603284) is 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is VSUZIWQOVBBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-4-16-31(17-5-1)46-48-41(30-42(49-46)38-26-14-24-35-34-22-11-13-29-43(34)50-45(35)38)37-25-15-28-40-44(37)36-23-10-12-27-39(36)47(40,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H.
What are the key properties of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 654.84 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).