4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine

C58H34N2S3 — CID 165160254

IUPAC4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H34N2S3/c1-2-15-35(16-3-1)39-17-4-5-21-48(39)58-59-50(34-51(60-58)49-27-14-26-47-44-20-8-11-30-54(44)63-57(47)49)38-32-36(40-22-12-24-45-42-18-6-9-28-52(42)61-55(40)45)31-37(33-38)41-23-13-25-46-43-19-7-10-29-53(43)62-56(41)46/h1-34H
InChIKeyAQPJLTZNONINHC-UHFFFAOYSA-N
MW855.13 g/mol
LogP17.58
Rot. Bonds6

About 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine

4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine (PubChem CID 165160254) has the molecular formula C58H34N2S3 and a molecular weight of 855.13 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
PubChem CID165160254
Molecular FormulaC58H34N2S3
Molecular Weight855.13 g/mol
Exact Mass854.19
IUPAC Name4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H34N2S3/c1-2-15-35(16-3-1)39-17-4-5-21-48(39)58-59-50(34-51(60-58)49-27-14-26-47-44-20-8-11-30-54(44)63-57(47)49)38-32-36(40-22-12-24-45-42-18-6-9-28-52(42)61-55(40)45)31-37(33-38)41-23-13-25-46-43-19-7-10-29-53(43)62-56(41)46/h1-34H
InChIKeyAQPJLTZNONINHC-UHFFFAOYSA-N
XLogP17.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.13
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739
4-dibenzothiophen-4-yl-6-methyl-2-(2-phenylphenyl)pyrimidine
CID 148792631
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583509
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304577

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine (CID 165160254) is 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine is c1ccc(-c2ccccc2-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine?
The InChIKey is AQPJLTZNONINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2S3/c1-2-15-35(16-3-1)39-17-4-5-21-48(39)58-59-50(34-51(60-58)49-27-14-26-47-44-20-8-11-30-54(44)63-57(47)49)38-32-36(40-22-12-24-45-42-18-6-9-28-52(42)61-55(40)45)31-37(33-38)41-23-13-25-46-43-19-7-10-29-53(43)62-56(41)46/h1-34H.
What are the key properties of 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine?
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine has a molecular weight of 855.13 g/mol, XLogP of 17.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 165160254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).