4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine

C48H30N2S — CID 171582976

IUPAC4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C48H30N2S/c1-2-13-33(14-3-1)48-49-44(37-24-22-32-12-5-7-16-35(32)26-37)30-45(50-48)40-28-38(36-23-21-31-11-4-6-15-34(31)25-36)27-39(29-40)41-18-10-19-43-42-17-8-9-20-46(42)51-47(41)43/h1-30H
InChIKeyMKLMTBXWYCVDNW-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine (PubChem CID 171582976) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
PubChem CID171582976
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C48H30N2S/c1-2-13-33(14-3-1)48-49-44(37-24-22-32-12-5-7-16-35(32)26-37)30-45(50-48)40-28-38(36-23-21-31-11-4-6-15-34(31)25-36)27-39(29-40)41-18-10-19-43-42-17-8-9-20-46(42)51-47(41)43/h1-30H
InChIKeyMKLMTBXWYCVDNW-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-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
2-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942411

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine (CID 171582976) is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine?
The InChIKey is MKLMTBXWYCVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-13-33(14-3-1)48-49-44(37-24-22-32-12-5-7-16-35(32)26-37)30-45(50-48)40-28-38(36-23-21-31-11-4-6-15-34(31)25-36)27-39(29-40)41-18-10-19-43-42-17-8-9-20-46(42)51-47(41)43/h1-30H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine 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-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 171582976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).