4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine

C48H30N2S — CID 176632160

IUPAC4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-31(15-4-1)33-21-11-23-37-34(33)22-12-24-39(37)44-30-45(50-48(49-44)32-16-5-2-6-17-32)40-29-28-38(35-18-7-8-19-36(35)40)42-25-13-26-43-41-20-9-10-27-46(41)51-47(42)43/h1-30H
InChIKeySWFJUNVSQACPAB-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine

4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 176632160) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
PubChem CID176632160
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-31(15-4-1)33-21-11-23-37-34(33)22-12-24-39(37)44-30-45(50-48(49-44)32-16-5-2-6-17-32)40-29-28-38(35-18-7-8-19-36(35)40)42-25-13-26-43-41-20-9-10-27-46(41)51-47(42)43/h1-30H
InChIKeySWFJUNVSQACPAB-UHFFFAOYSA-N
XLogP13.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-(4-dibenzothiophen-4-yl-3-phenylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163619693
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine (CID 176632160) is 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine is c1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)cc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine?
The InChIKey is SWFJUNVSQACPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-14-31(15-4-1)33-21-11-23-37-34(33)22-12-24-39(37)44-30-45(50-48(49-44)32-16-5-2-6-17-32)40-29-28-38(35-18-7-8-19-36(35)40)42-25-13-26-43-41-20-9-10-27-46(41)51-47(42)43/h1-30H.
What are the key properties of 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine?
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine has a molecular weight of 666.85 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 176632160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).