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

C48H32N2S — CID 171603533

IUPAC4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2cccc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C48H32N2S/c1-48(41-26-10-7-20-35(41)36-21-8-11-27-42(36)48)33-18-13-17-32(29-33)43-30-44(50-47(49-43)31-15-3-2-4-16-31)37-22-6-5-19-34(37)39-24-14-25-40-38-23-9-12-28-45(38)51-46(39)40/h2-30H,1H3
InChIKeyOBIJXICYWQLWPP-UHFFFAOYSA-N
MW668.87 g/mol
LogP12.85
Rot. Bonds5

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

4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603533) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603533
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2cccc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C48H32N2S/c1-48(41-26-10-7-20-35(41)36-21-8-11-27-42(36)48)33-18-13-17-32(29-33)43-30-44(50-47(49-43)31-15-3-2-4-16-31)37-22-6-5-19-34(37)39-24-14-25-40-38-23-9-12-28-45(38)51-46(39)40/h2-30H,1H3
InChIKeyOBIJXICYWQLWPP-UHFFFAOYSA-N
XLogP12.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 171601890
4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906

Frequently Asked Questions

What is the IUPAC name of 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine (CID 171603533) is 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine is CC1(c2cccc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is OBIJXICYWQLWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-48(41-26-10-7-20-35(41)36-21-8-11-27-42(36)48)33-18-13-17-32(29-33)43-30-44(50-47(49-43)31-15-3-2-4-16-31)37-22-6-5-19-34(37)39-24-14-25-40-38-23-9-12-28-45(38)51-46(39)40/h2-30H,1H3.
What are the key properties of 4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine?
4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 668.87 g/mol, XLogP of 12.85, 5 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)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).