4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine

C52H32N2S2 — CID 171582895

IUPAC4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)46-32-47(54-52(53-46)34-17-5-2-6-18-34)37-30-35(29-36(31-37)39-23-13-25-44-41-21-9-11-27-48(41)55-50(39)44)38-19-7-8-20-40(38)43-24-14-26-45-42-22-10-12-28-49(42)56-51(43)45/h1-32H
InChIKeyKXHFMGYHCOALMD-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

About 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 171582895) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
PubChem CID171582895
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)46-32-47(54-52(53-46)34-17-5-2-6-18-34)37-30-35(29-36(31-37)39-23-13-25-44-41-21-9-11-27-48(41)55-50(39)44)38-19-7-8-20-40(38)43-24-14-26-45-42-22-10-12-28-49(42)56-51(43)45/h1-32H
InChIKeyKXHFMGYHCOALMD-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-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine (CID 171582895) is 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is KXHFMGYHCOALMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)46-32-47(54-52(53-46)34-17-5-2-6-18-34)37-30-35(29-36(31-37)39-23-13-25-44-41-21-9-11-27-48(41)55-50(39)44)38-19-7-8-20-40(38)43-24-14-26-45-42-22-10-12-28-49(42)56-51(43)45/h1-32H.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine 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-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171582895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).