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

C55H38N2S — CID 171583404

IUPAC4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C55H38N2S/c1-55(2)48-26-13-11-21-42(48)46-25-15-24-45(53(46)55)41-20-9-10-22-43(41)50-34-49(56-54(57-50)36-18-7-4-8-19-36)40-31-38(35-16-5-3-6-17-35)30-39(32-40)37-28-29-52-47(33-37)44-23-12-14-27-51(44)58-52/h3-34H,1-2H3
InChIKeyBLHWGENYHATFAA-UHFFFAOYSA-N
MW758.99 g/mol
LogP15.15
Rot. Bonds6

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

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171583404) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID171583404
Molecular FormulaC55H38N2S
Molecular Weight758.99 g/mol
Exact Mass758.28
IUPAC Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C55H38N2S/c1-55(2)48-26-13-11-21-42(48)46-25-15-24-45(53(46)55)41-20-9-10-22-43(41)50-34-49(56-54(57-50)36-18-7-4-8-19-36)40-31-38(35-16-5-3-6-17-35)30-39(32-40)37-28-29-52-47(33-37)44-23-12-14-27-51(44)58-52/h3-34H,1-2H3
InChIKeyBLHWGENYHATFAA-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-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585198
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
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
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-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(2-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 171582612

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine (CID 171583404) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is BLHWGENYHATFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)48-26-13-11-21-42(48)46-25-15-24-45(53(46)55)41-20-9-10-22-43(41)50-34-49(56-54(57-50)36-18-7-4-8-19-36)40-31-38(35-16-5-3-6-17-35)30-39(32-40)37-28-29-52-47(33-37)44-23-12-14-27-51(44)58-52/h3-34H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-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-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171583404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).