4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C55H38N2S — CID 171585757

IUPAC4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6cccc7sc8ccccc8c67)c5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H38N2S/c1-55(2)47-24-11-9-21-44(47)45-28-27-38(33-48(45)55)37-19-13-20-39(29-37)49-34-50(57-54(56-49)36-17-7-4-8-18-36)42-31-40(35-15-5-3-6-16-35)30-41(32-42)43-23-14-26-52-53(43)46-22-10-12-25-51(46)58-52/h3-34H,1-2H3
InChIKeyNPHIJDGQTLSRJW-UHFFFAOYSA-N
MW758.99 g/mol
LogP15.15
Rot. Bonds6

About 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585757) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
PubChem CID171585757
Molecular FormulaC55H38N2S
Molecular Weight758.99 g/mol
Exact Mass758.28
IUPAC Name4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6cccc7sc8ccccc8c67)c5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H38N2S/c1-55(2)47-24-11-9-21-44(47)45-28-27-38(33-48(45)55)37-19-13-20-39(29-37)49-34-50(57-54(56-49)36-17-7-4-8-18-36)42-31-40(35-15-5-3-6-16-35)30-41(32-42)43-23-14-26-52-53(43)46-22-10-12-25-51(46)58-52/h3-34H,1-2H3
InChIKeyNPHIJDGQTLSRJW-UHFFFAOYSA-N
XLogP15.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585198
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585757) is 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6cccc7sc8ccccc8c67)c5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is NPHIJDGQTLSRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)47-24-11-9-21-44(47)45-28-27-38(33-48(45)55)37-19-13-20-39(29-37)49-34-50(57-54(56-49)36-17-7-4-8-18-36)42-31-40(35-15-5-3-6-16-35)30-41(32-42)43-23-14-26-52-53(43)46-22-10-12-25-51(46)58-52/h3-34H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 758.99 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).