4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

C48H32N2S — CID 171602136

IUPAC4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-37(41)39-20-12-19-36(46(39)48)31-23-25-32(26-24-31)42-30-43(50-47(49-42)33-13-4-2-5-14-33)34-27-28-45-40(29-34)38-18-9-11-22-44(38)51-45/h2-30H,1H3
InChIKeyMPFFFGXNBLOLRB-UHFFFAOYSA-N
MW668.87 g/mol
LogP12.85
Rot. Bonds5

About 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602136) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID171602136
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-37(41)39-20-12-19-36(46(39)48)31-23-25-32(26-24-31)42-30-43(50-47(49-42)33-13-4-2-5-14-33)34-27-28-45-40(29-34)38-18-9-11-22-44(38)51-45/h2-30H,1H3
InChIKeyMPFFFGXNBLOLRB-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-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
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-(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-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
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-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (CID 171602136) is 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)cc3)c21.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is MPFFFGXNBLOLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-48(35-15-6-3-7-16-35)41-21-10-8-17-37(41)39-20-12-19-36(46(39)48)31-23-25-32(26-24-31)42-30-43(50-47(49-42)33-13-4-2-5-14-33)34-27-28-45-40(29-34)38-18-9-11-22-44(38)51-45/h2-30H,1H3.
What are the key properties of 4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-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-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).