4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

C53H34N2S — CID 171602945

IUPAC4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccccc3-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)52-54-48(37-30-31-51-45(33-37)44-26-11-14-29-50(44)56-51)34-49(55-52)43-25-8-7-22-40(43)36-18-15-21-39(32-36)53(38-19-5-2-6-20-38)46-27-12-9-23-41(46)42-24-10-13-28-47(42)53/h1-34H
InChIKeyYFPOENGJLJTHOY-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (PubChem CID 171602945) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
PubChem CID171602945
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccccc3-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)52-54-48(37-30-31-51-45(33-37)44-26-11-14-29-50(44)56-51)34-49(55-52)43-25-8-7-22-40(43)36-18-15-21-39(32-36)53(38-19-5-2-6-20-38)46-27-12-9-23-41(46)42-24-10-13-28-47(42)53/h1-34H
InChIKeyYFPOENGJLJTHOY-UHFFFAOYSA-N
XLogP13.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602349
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (CID 171602945) is 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccccc3-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The InChIKey is YFPOENGJLJTHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-16-35(17-4-1)52-54-48(37-30-31-51-45(33-37)44-26-11-14-29-50(44)56-51)34-49(55-52)43-25-8-7-22-40(43)36-18-15-21-39(32-36)53(38-19-5-2-6-20-38)46-27-12-9-23-41(46)42-24-10-13-28-47(42)53/h1-34H.
What are the key properties of 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine has a molecular weight of 730.94 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 171602945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).