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

C53H34N2S — CID 171602085

IUPAC4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C53H34N2S/c1-4-14-37(15-5-1)52-54-48(34-49(55-52)39-29-31-45-44-21-11-13-23-50(44)56-51(45)33-39)36-26-24-35(25-27-36)38-28-30-43-42-20-10-12-22-46(42)53(47(43)32-38,40-16-6-2-7-17-40)41-18-8-3-9-19-41/h1-34H
InChIKeyZKGUCGFAZOMJDJ-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

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

4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602085) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
PubChem CID171602085
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C53H34N2S/c1-4-14-37(15-5-1)52-54-48(34-49(55-52)39-29-31-45-44-21-11-13-23-50(44)56-51(45)33-39)36-26-24-35(25-27-36)38-28-30-43-42-20-10-12-22-46(42)53(47(43)32-38,40-16-6-2-7-17-40)41-18-8-3-9-19-41/h1-34H
InChIKeyZKGUCGFAZOMJDJ-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-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146581626
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171602085) is 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is ZKGUCGFAZOMJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-4-14-37(15-5-1)52-54-48(34-49(55-52)39-29-31-45-44-21-11-13-23-50(44)56-51(45)33-39)36-26-24-35(25-27-36)38-28-30-43-42-20-10-12-22-46(42)53(47(43)32-38,40-16-6-2-7-17-40)41-18-8-3-9-19-41/h1-34H.
What are the key properties of 4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-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-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).