4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine

C48H32N2S — CID 171602385

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-36(41)38-19-12-20-39(46(38)48)43-30-42(49-47(50-43)33-13-4-2-5-14-33)32-25-23-31(24-26-32)34-27-28-45-40(29-34)37-18-9-11-22-44(37)51-45/h2-30H,1H3
InChIKeyFEXMQIOWQRPCGY-UHFFFAOYSA-N
MW668.87 g/mol
LogP12.85
Rot. Bonds5

About 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine

4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine (PubChem CID 171602385) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
PubChem CID171602385
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-36(41)38-19-12-20-39(46(38)48)43-30-42(49-47(50-43)33-13-4-2-5-14-33)32-25-23-31(24-26-32)34-27-28-45-40(29-34)37-18-9-11-22-44(37)51-45/h2-30H,1H3
InChIKeyFEXMQIOWQRPCGY-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-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602759
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine (CID 171602385) is 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The InChIKey is FEXMQIOWQRPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-36(41)38-19-12-20-39(46(38)48)43-30-42(49-47(50-43)33-13-4-2-5-14-33)32-25-23-31(24-26-32)34-27-28-45-40(29-34)37-18-9-11-22-44(37)51-45/h2-30H,1H3.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-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-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).