4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

C53H34N2S — CID 171602349

IUPAC4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-4-16-35(17-5-1)52-54-47(34-48(55-52)38-30-31-50-45(33-38)43-25-11-13-29-49(43)56-50)37-19-14-18-36(32-37)41-26-15-27-44-42-24-10-12-28-46(42)53(51(41)44,39-20-6-2-7-21-39)40-22-8-3-9-23-40/h1-34H
InChIKeyJSBQHPLYDYHCCE-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602349) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID171602349
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-4-16-35(17-5-1)52-54-47(34-48(55-52)38-30-31-50-45(33-38)43-25-11-13-29-49(43)56-50)37-19-14-18-36(32-37)41-26-15-27-44-42-24-10-12-28-46(42)53(51(41)44,39-20-6-2-7-21-39)40-22-8-3-9-23-40/h1-34H
InChIKeyJSBQHPLYDYHCCE-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-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
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-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-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 171584688
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (CID 171602349) is 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is JSBQHPLYDYHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-4-16-35(17-5-1)52-54-47(34-48(55-52)38-30-31-50-45(33-38)43-25-11-13-29-49(43)56-50)37-19-14-18-36(32-37)41-26-15-27-44-42-24-10-12-28-46(42)53(51(41)44,39-20-6-2-7-21-39)40-22-8-3-9-23-40/h1-34H.
What are the key properties of 4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine 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-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).