4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine

C56H34N2S2 — CID 167349340

IUPAC4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4cc(-c5ccccc5)ccc4c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C56H34N2S2/c1-3-14-35(15-4-1)37-18-11-19-39(32-37)41-31-29-40-33-38(36-16-5-2-6-17-36)28-30-42(40)53(41)56-57-49(47-24-12-22-45-43-20-7-9-26-51(43)59-54(45)47)34-50(58-56)48-25-13-23-46-44-21-8-10-27-52(44)60-55(46)48/h1-34H
InChIKeyYZZHYXPFQKYATI-UHFFFAOYSA-N
MW799.04 g/mol
LogP16.37
Rot. Bonds6

About 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine

4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine (PubChem CID 167349340) has the molecular formula C56H34N2S2 and a molecular weight of 799.04 g/mol. Its IUPAC name is 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
PubChem CID167349340
Molecular FormulaC56H34N2S2
Molecular Weight799.04 g/mol
Exact Mass798.22
IUPAC Name4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc4cc(-c5ccccc5)ccc4c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C56H34N2S2/c1-3-14-35(15-4-1)37-18-11-19-39(32-37)41-31-29-40-33-38(36-16-5-2-6-17-36)28-30-42(40)53(41)56-57-49(47-24-12-22-45-43-20-7-9-26-51(43)59-54(45)47)34-50(58-56)48-25-13-23-46-44-21-8-10-27-52(44)60-55(46)48/h1-34H
InChIKeyYZZHYXPFQKYATI-UHFFFAOYSA-N
XLogP16.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.04
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739
4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349686
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441673
2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine
CID 139441789
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139442322
2,4-di(dibenzothiophen-4-yl)-6-[5-phenyl-2-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 167349007
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-[4-(4-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(4-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(4-phenylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-[4-(4-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 162204880
2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-naphthalen-2-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481014

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine?
The IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine (CID 167349340) is 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine.
What is the SMILES notation for 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine?
The canonical SMILES for 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine is c1ccc(-c2cccc(-c3ccc4cc(-c5ccccc5)ccc4c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine?
The InChIKey is YZZHYXPFQKYATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S2/c1-3-14-35(15-4-1)37-18-11-19-39(32-37)41-31-29-40-33-38(36-16-5-2-6-17-36)28-30-42(40)53(41)56-57-49(47-24-12-22-45-43-20-7-9-26-51(43)59-54(45)47)34-50(58-56)48-25-13-23-46-44-21-8-10-27-52(44)60-55(46)48/h1-34H.
What are the key properties of 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine?
4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine has a molecular weight of 799.04 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 167349340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).