4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine

C52H32N2S2 — CID 171583431

IUPAC4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)37-29-38(41-23-13-27-49-51(41)43-21-8-10-25-47(43)56-49)31-39(30-37)45-32-44(53-52(54-45)34-16-5-2-6-17-34)36-19-11-18-35(28-36)40-22-12-26-48-50(40)42-20-7-9-24-46(42)55-48/h1-32H
InChIKeyXBXBMIACHALZHD-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

About 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine

4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 171583431) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID171583431
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)37-29-38(41-23-13-27-49-51(41)43-21-8-10-25-47(43)56-49)31-39(30-37)45-32-44(53-52(54-45)34-16-5-2-6-17-34)36-19-11-18-35(28-36)40-22-12-26-48-50(40)42-20-7-9-24-46(42)55-48/h1-32H
InChIKeyXBXBMIACHALZHD-UHFFFAOYSA-N
XLogP15.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 130355621
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 154954936
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 171583431) is 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc(-c3cccc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is XBXBMIACHALZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)37-29-38(41-23-13-27-49-51(41)43-21-8-10-25-47(43)56-49)31-39(30-37)45-32-44(53-52(54-45)34-16-5-2-6-17-34)36-19-11-18-35(28-36)40-22-12-26-48-50(40)42-20-7-9-24-46(42)55-48/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine has a molecular weight of 748.98 g/mol, XLogP of 15.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).