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

C52H32N2OS — CID 171584514

IUPAC4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2OS/c1-3-12-35(13-4-1)46-32-47(54-52(53-46)36-14-5-2-6-15-36)40-29-38(28-39(30-40)41-18-11-19-44-43-17-8-10-21-50(43)56-51(41)44)34-24-22-33(23-25-34)37-26-27-49-45(31-37)42-16-7-9-20-48(42)55-49/h1-32H
InChIKeyCDMGVMPRDALJEO-UHFFFAOYSA-N
MW732.91 g/mol
LogP14.75
Rot. Bonds6

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

4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine (PubChem CID 171584514) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
PubChem CID171584514
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC Name4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N2OS/c1-3-12-35(13-4-1)46-32-47(54-52(53-46)36-14-5-2-6-15-36)40-29-38(28-39(30-40)41-18-11-19-44-43-17-8-10-21-50(43)56-51(41)44)34-24-22-33(23-25-34)37-26-27-49-45(31-37)42-16-7-9-20-48(42)55-49/h1-32H
InChIKeyCDMGVMPRDALJEO-UHFFFAOYSA-N
XLogP14.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-(2-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidine
CID 171584527
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-dibenzothiophen-2-yl-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-dibenzothiophen-4-yl-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine
CID 160847317
4-dibenzofuran-2-yl-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-dibenzofuran-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158434773
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(8-phenyldibenzofuran-1-yl)pyrimidine;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidine;2-[3-(4-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[4-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 159109291
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
2-[8-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192356
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine (CID 171584514) is 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4cccc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine?
The InChIKey is CDMGVMPRDALJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-3-12-35(13-4-1)46-32-47(54-52(53-46)36-14-5-2-6-15-36)40-29-38(28-39(30-40)41-18-11-19-44-43-17-8-10-21-50(43)56-51(41)44)34-24-22-33(23-25-34)37-26-27-49-45(31-37)42-16-7-9-20-48(42)55-49/h1-32H.
What are the key properties of 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine?
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine has a molecular weight of 732.91 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171584514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).