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

C55H38N2S — CID 171583556

IUPAC4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccccc6)cc(-c6ccc7c(c6)sc6ccccc67)c5)n4)cc3)cc21
InChIInChI=1S/C55H38N2S/c1-55(2)48-19-11-9-17-44(48)45-27-25-39(32-49(45)55)36-21-23-38(24-22-36)54-56-50(37-15-7-4-8-16-37)34-51(57-54)43-30-41(35-13-5-3-6-14-35)29-42(31-43)40-26-28-47-46-18-10-12-20-52(46)58-53(47)33-40/h3-34H,1-2H3
InChIKeyZHGJNLRJLRQIJE-UHFFFAOYSA-N
MW758.99 g/mol
LogP15.15
Rot. Bonds6

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

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine (PubChem CID 171583556) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
PubChem CID171583556
Molecular FormulaC55H38N2S
Molecular Weight758.99 g/mol
Exact Mass758.28
IUPAC Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccccc6)cc(-c6ccc7c(c6)sc6ccccc67)c5)n4)cc3)cc21
InChIInChI=1S/C55H38N2S/c1-55(2)48-19-11-9-17-44(48)45-27-25-39(32-49(45)55)36-21-23-38(24-22-36)54-56-50(37-15-7-4-8-16-37)34-51(57-54)43-30-41(35-13-5-3-6-14-35)29-42(31-43)40-26-28-47-46-18-10-12-20-52(46)58-53(47)33-40/h3-34H,1-2H3
InChIKeyZHGJNLRJLRQIJE-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-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
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-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
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-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
4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 158309232
4,6-bis[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 160804345
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine (CID 171583556) is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cc(-c6ccccc6)cc(-c6ccc7c(c6)sc6ccccc67)c5)n4)cc3)cc21.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is ZHGJNLRJLRQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)48-19-11-9-17-44(48)45-27-25-39(32-49(45)55)36-21-23-38(24-22-36)54-56-50(37-15-7-4-8-16-37)34-51(57-54)43-30-41(35-13-5-3-6-14-35)29-42(31-43)40-26-28-47-46-18-10-12-20-52(46)58-53(47)33-40/h3-34H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine?
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-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-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 171583556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).