4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine

C56H34N2S2 — CID 167349090

IUPAC4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2c(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)ccc(-c3cccc4ccccc34)c2-c2ccccc2)cc1
InChIInChI=1S/C56H34N2S2/c1-3-17-36(18-4-1)52-42(39-25-13-21-35-16-7-8-22-38(35)39)32-33-47(53(52)37-19-5-2-6-20-37)56-57-48(45-28-14-26-43-40-23-9-11-30-50(40)59-54(43)45)34-49(58-56)46-29-15-27-44-41-24-10-12-31-51(41)60-55(44)46/h1-34H
InChIKeyJOBWKUKQMKFUKT-UHFFFAOYSA-N
MW799.04 g/mol
LogP16.37
Rot. Bonds6

About 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine

4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine (PubChem CID 167349090) 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-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
PubChem CID167349090
Molecular FormulaC56H34N2S2
Molecular Weight799.04 g/mol
Exact Mass798.22
IUPAC Name4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2c(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)ccc(-c3cccc4ccccc34)c2-c2ccccc2)cc1
InChIInChI=1S/C56H34N2S2/c1-3-17-36(18-4-1)52-42(39-25-13-21-35-16-7-8-22-38(35)39)32-33-47(53(52)37-19-5-2-6-20-37)56-57-48(45-28-14-26-43-40-23-9-11-30-50(40)59-54(43)45)34-49(58-56)46-29-15-27-44-41-24-10-12-31-51(41)60-55(44)46/h1-34H
InChIKeyJOBWKUKQMKFUKT-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

2,4-di(dibenzothiophen-4-yl)-6-[3-naphthalen-1-yl-6-phenyl-2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349136
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155481410
4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349686
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160
4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777166
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139441954
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 139442371
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine?
The IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine (CID 167349090) is 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine.
What is the SMILES notation for 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine?
The canonical SMILES for 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine is c1ccc(-c2c(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)ccc(-c3cccc4ccccc34)c2-c2ccccc2)cc1.
What is the InChIKey of 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine?
The InChIKey is JOBWKUKQMKFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S2/c1-3-17-36(18-4-1)52-42(39-25-13-21-35-16-7-8-22-38(35)39)32-33-47(53(52)37-19-5-2-6-20-37)56-57-48(45-28-14-26-43-40-23-9-11-30-50(40)59-54(43)45)34-49(58-56)46-29-15-27-44-41-24-10-12-31-51(41)60-55(44)46/h1-34H.
What are the key properties of 4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine?
4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)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-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine is sourced from PubChem (CID 167349090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).