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

C57H35N3S2 — CID 130263335

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccnc5)c4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)n3)cc2)cc1
InChIInChI=1S/C57H35N3S2/c1-2-10-36(11-3-1)37-19-21-38(22-20-37)51-34-52(42-13-8-12-39(28-42)43-14-9-27-58-35-43)60-57(59-51)46-30-44(40-23-25-55-49(32-40)47-15-4-6-17-53(47)61-55)29-45(31-46)41-24-26-56-50(33-41)48-16-5-7-18-54(48)62-56/h1-35H
InChIKeyKARMJWZAOBMVQW-UHFFFAOYSA-N
MW826.06 g/mol
LogP16.28
Rot. Bonds7

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263335) has the molecular formula C57H35N3S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263335
Molecular FormulaC57H35N3S2
Molecular Weight826.06 g/mol
Exact Mass825.23
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccnc5)c4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)n3)cc2)cc1
InChIInChI=1S/C57H35N3S2/c1-2-10-36(11-3-1)37-19-21-38(22-20-37)51-34-52(42-13-8-12-39(28-42)43-14-9-27-58-35-43)60-57(59-51)46-30-44(40-23-25-55-49(32-40)47-15-4-6-17-53(47)61-55)29-45(31-46)41-24-26-56-50(33-41)48-16-5-7-18-54(48)62-56/h1-35H
InChIKeyKARMJWZAOBMVQW-UHFFFAOYSA-N
XLogP16.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171585774
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
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-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262033
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
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-dibenzothiophen-2-yl-6-phenanthren-9-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262306
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263335) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccnc5)c4)nc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)n3)cc2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KARMJWZAOBMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S2/c1-2-10-36(11-3-1)37-19-21-38(22-20-37)51-34-52(42-13-8-12-39(28-42)43-14-9-27-58-35-43)60-57(59-51)46-30-44(40-23-25-55-49(32-40)47-15-4-6-17-53(47)61-55)29-45(31-46)41-24-26-56-50(33-41)48-16-5-7-18-54(48)62-56/h1-35H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 826.06 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).