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

C51H31N3S2 — CID 130263302

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccncc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-10-33(11-3-1)45-31-46(40-13-5-4-12-39(40)32-22-24-52-25-23-32)54-51(53-45)38-27-36(34-18-20-49-43(29-34)41-14-6-8-16-47(41)55-49)26-37(28-38)35-19-21-50-44(30-35)42-15-7-9-17-48(42)56-50/h1-31H
InChIKeyLDBYIBRWFBCIMS-UHFFFAOYSA-N
MW749.96 g/mol
LogP14.61
Rot. Bonds6

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130263302) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine
PubChem CID130263302
Molecular FormulaC51H31N3S2
Molecular Weight749.96 g/mol
Exact Mass749.20
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccncc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-10-33(11-3-1)45-31-46(40-13-5-4-12-39(40)32-22-24-52-25-23-32)54-51(53-45)38-27-36(34-18-20-49-43(29-34)41-14-6-8-16-47(41)55-49)26-37(28-38)35-19-21-50-44(30-35)42-15-7-9-17-48(42)56-50/h1-31H
InChIKeyLDBYIBRWFBCIMS-UHFFFAOYSA-N
XLogP14.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263335
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-dibenzothiophen-2-yl-2-methyl-6-(2-phenylphenyl)pyrimidine
CID 147486733

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine (CID 130263302) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3ccncc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is LDBYIBRWFBCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-10-33(11-3-1)45-31-46(40-13-5-4-12-39(40)32-22-24-52-25-23-32)54-51(53-45)38-27-36(34-18-20-49-43(29-34)41-14-6-8-16-47(41)55-49)26-37(28-38)35-19-21-50-44(30-35)42-15-7-9-17-48(42)56-50/h1-31H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 749.96 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130263302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).