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

C58H36N2S2 — CID 167349686

IUPAC4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C58H36N2S2/c1-4-17-37(18-5-1)40-23-14-24-41(35-40)54-42(38-19-6-2-7-20-38)33-34-43(39-21-8-3-9-22-39)55(54)58-59-50(48-29-15-27-46-44-25-10-12-31-52(44)61-56(46)48)36-51(60-58)49-30-16-28-47-45-26-11-13-32-53(45)62-57(47)49/h1-36H
InChIKeyDQDLUUSBVPUBRQ-UHFFFAOYSA-N
MW825.07 g/mol
LogP16.88
Rot. Bonds7

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

4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine (PubChem CID 167349686) has the molecular formula C58H36N2S2 and a molecular weight of 825.07 g/mol. Its IUPAC name is 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
PubChem CID167349686
Molecular FormulaC58H36N2S2
Molecular Weight825.07 g/mol
Exact Mass824.23
IUPAC Name4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C58H36N2S2/c1-4-17-37(18-5-1)40-23-14-24-41(35-40)54-42(38-19-6-2-7-20-38)33-34-43(39-21-8-3-9-22-39)55(54)58-59-50(48-29-15-27-46-44-25-10-12-31-52(44)61-56(46)48)36-51(60-58)49-30-16-28-47-45-26-11-13-32-53(45)62-57(47)49/h1-36H
InChIKeyDQDLUUSBVPUBRQ-UHFFFAOYSA-N
XLogP16.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 516.88
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-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
CID 167349340
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
CID 167349090
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
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
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2,4-di(dibenzothiophen-4-yl)-6-[3-naphthalen-1-yl-6-phenyl-2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349136
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine?
The IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine (CID 167349686) is 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine is c1ccc(-c2cccc(-c3c(-c4ccccc4)ccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine?
The InChIKey is DQDLUUSBVPUBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S2/c1-4-17-37(18-5-1)40-23-14-24-41(35-40)54-42(38-19-6-2-7-20-38)33-34-43(39-21-8-3-9-22-39)55(54)58-59-50(48-29-15-27-46-44-25-10-12-31-52(44)61-56(46)48)36-51(60-58)49-30-16-28-47-45-26-11-13-32-53(45)62-57(47)49/h1-36H.
What are the key properties of 4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine?
4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine has a molecular weight of 825.07 g/mol, XLogP of 16.88, 7 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-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 167349686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).