4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

C50H32N2S — CID 171583317

IUPAC4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)37-18-11-19-40(27-37)46-32-47(52-50(51-46)35-15-5-2-6-16-35)43-29-41(38-23-22-34-14-7-8-17-36(34)26-38)28-42(30-43)39-24-25-49-45(31-39)44-20-9-10-21-48(44)53-49/h1-32H
InChIKeyAQMKSLJYFDQNKQ-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 171583317) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID171583317
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)37-18-11-19-40(27-37)46-32-47(52-50(51-46)35-15-5-2-6-16-35)43-29-41(38-23-22-34-14-7-8-17-36(34)26-38)28-42(30-43)39-24-25-49-45(31-39)44-20-9-10-21-48(44)53-49/h1-32H
InChIKeyAQMKSLJYFDQNKQ-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
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
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581
4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-dibenzothiophen-2-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167411731
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
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-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 171583317) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is AQMKSLJYFDQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-12-33(13-4-1)37-18-11-19-40(27-37)46-32-47(52-50(51-46)35-15-5-2-6-16-35)43-29-41(38-23-22-34-14-7-8-17-36(34)26-38)28-42(30-43)39-24-25-49-45(31-39)44-20-9-10-21-48(44)53-49/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 692.89 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 171583317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).