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

C52H32N2S2 — CID 171585763

IUPAC4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)46-32-47(54-52(53-46)34-16-5-2-6-17-34)39-30-37(29-38(31-39)41-23-13-25-45-43-21-8-10-27-49(43)56-51(41)45)35-18-11-19-36(28-35)40-22-12-24-44-42-20-7-9-26-48(42)55-50(40)44/h1-32H
InChIKeyQMVVPICLZYVXGK-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

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

4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 171585763) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
PubChem CID171585763
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)46-32-47(54-52(53-46)34-16-5-2-6-17-34)39-30-37(29-38(31-39)41-23-13-25-45-43-21-8-10-27-49(43)56-51(41)45)35-18-11-19-36(28-35)40-22-12-24-44-42-20-7-9-26-48(42)55-50(40)44/h1-32H
InChIKeyQMVVPICLZYVXGK-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-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
CID 137465889
4-[3-dibenzothiophen-4-yl-5-[2-[3-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 137465827
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine (CID 171585763) is 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is QMVVPICLZYVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-14-33(15-4-1)46-32-47(54-52(53-46)34-16-5-2-6-17-34)39-30-37(29-38(31-39)41-23-13-25-45-43-21-8-10-27-49(43)56-51(41)45)35-18-11-19-36(28-35)40-22-12-24-44-42-20-7-9-26-48(42)55-50(40)44/h1-32H.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzothiophen-4-yl-5-(3-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-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171585763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).