4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine

C52H30N2O2S — CID 137465858

IUPAC4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C52H30N2O2S/c1-2-10-31(11-3-1)44-30-45(34-20-23-51-43(29-34)40-14-6-9-17-50(40)57-51)54-52(53-44)37-25-35(32-18-21-48-41(27-32)38-12-4-7-15-46(38)55-48)24-36(26-37)33-19-22-49-42(28-33)39-13-5-8-16-47(39)56-49/h1-30H
InChIKeySAETVBADUPHYSK-UHFFFAOYSA-N
MW746.89 g/mol
LogP14.98
Rot. Bonds5

About 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine

4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine (PubChem CID 137465858) has the molecular formula C52H30N2O2S and a molecular weight of 746.89 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
PubChem CID137465858
Molecular FormulaC52H30N2O2S
Molecular Weight746.89 g/mol
Exact Mass746.20
IUPAC Name4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C52H30N2O2S/c1-2-10-31(11-3-1)44-30-45(34-20-23-51-43(29-34)40-14-6-9-17-50(40)57-51)54-52(53-44)37-25-35(32-18-21-48-41(27-32)38-12-4-7-15-46(38)55-48)24-36(26-37)33-19-22-49-42(28-33)39-13-5-8-16-47(39)56-49/h1-30H
InChIKeySAETVBADUPHYSK-UHFFFAOYSA-N
XLogP14.98
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
2-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 166009417
9-[3-dibenzofuran-2-yl-5-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 147547401
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-dibenzofuran-2-yl-4-(10-dibenzothiophen-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 169294112
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
CID 163960598
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
CID 170131684

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine (CID 137465858) is 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is SAETVBADUPHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2S/c1-2-10-31(11-3-1)44-30-45(34-20-23-51-43(29-34)40-14-6-9-17-50(40)57-51)54-52(53-44)37-25-35(32-18-21-48-41(27-32)38-12-4-7-15-46(38)55-48)24-36(26-37)33-19-22-49-42(28-33)39-13-5-8-16-47(39)56-49/h1-30H.
What are the key properties of 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine?
4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 746.89 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 137465858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).