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4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C54H34N2S — CID 171585581

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccccc3-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C54H34N2S/c1-2-15-37(16-3-1)54-55-50(34-51(56-54)47-21-9-8-20-46(47)45-23-12-18-36-14-6-7-19-44(36)45)43-31-41(39-26-25-35-13-4-5-17-38(35)29-39)30-42(32-43)40-27-28-53-49(33-40)48-22-10-11-24-52(48)57-53/h1-34H
InChIKeyGTYZLQRVKVGZSX-UHFFFAOYSA-N
MW742.95 g/mol
LogP15.15
Rot. Bonds6

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 171585581) has the molecular formula C54H34N2S and a molecular weight of 742.95 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID171585581
Molecular FormulaC54H34N2S
Molecular Weight742.95 g/mol
Exact Mass742.24
IUPAC Name4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccccc3-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C54H34N2S/c1-2-15-37(16-3-1)54-55-50(34-51(56-54)47-21-9-8-20-46(47)45-23-12-18-36-14-6-7-19-44(36)45)43-31-41(39-26-25-35-13-4-5-17-38(35)29-39)30-42(32-43)40-27-28-53-49(33-40)48-22-10-11-24-52(48)57-53/h1-34H
InChIKeyGTYZLQRVKVGZSX-UHFFFAOYSA-N
XLogP15.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 171585581) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccccc3-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is GTYZLQRVKVGZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S/c1-2-15-37(16-3-1)54-55-50(34-51(56-54)47-21-9-8-20-46(47)45-23-12-18-36-14-6-7-19-44(36)45)43-31-41(39-26-25-35-13-4-5-17-38(35)29-39)30-42(32-43)40-27-28-53-49(33-40)48-22-10-11-24-52(48)57-53/h1-34H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 742.95 g/mol, XLogP of 15.15, 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)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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