4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine

C50H30N4S2 — CID 130262505

IUPAC4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4ncccn4)cc3)n2)cc1
InChIInChI=1S/C50H30N4S2/c1-2-9-31(10-3-1)43-30-44(54-50(53-43)33-17-15-32(16-18-33)49-51-23-8-24-52-49)38-26-36(34-19-21-47-41(28-34)39-11-4-6-13-45(39)55-47)25-37(27-38)35-20-22-48-42(29-35)40-12-5-7-14-46(40)56-48/h1-30H
InChIKeyZXSREUZUJRYRLX-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.00
Rot. Bonds6

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

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine (PubChem CID 130262505) has the molecular formula C50H30N4S2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
PubChem CID130262505
Molecular FormulaC50H30N4S2
Molecular Weight750.95 g/mol
Exact Mass750.19
IUPAC Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4ncccn4)cc3)n2)cc1
InChIInChI=1S/C50H30N4S2/c1-2-9-31(10-3-1)43-30-44(54-50(53-43)33-17-15-32(16-18-33)49-51-23-8-24-52-49)38-26-36(34-19-21-47-41(28-34)39-11-4-6-13-45(39)55-47)25-37(27-38)35-20-22-48-42(29-35)40-12-5-7-14-46(40)56-48/h1-30H
InChIKeyZXSREUZUJRYRLX-UHFFFAOYSA-N
XLogP14.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 130262213
2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
CID 130263353
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
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
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine (CID 130262505) is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3ccc(-c4ncccn4)cc3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine?
The InChIKey is ZXSREUZUJRYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S2/c1-2-9-31(10-3-1)43-30-44(54-50(53-43)33-17-15-32(16-18-33)49-51-23-8-24-52-49)38-26-36(34-19-21-47-41(28-34)39-11-4-6-13-45(39)55-47)25-37(27-38)35-20-22-48-42(29-35)40-12-5-7-14-46(40)56-48/h1-30H.
What are the key properties of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine has a molecular weight of 750.95 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130262505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).