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

C51H31N3S2 — CID 130263187

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccn3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(39-15-5-4-14-38(39)44-18-10-11-25-52-44)54-51(53-45)37-27-35(33-21-23-49-42(29-33)40-16-6-8-19-47(40)55-49)26-36(28-37)34-22-24-50-43(30-34)41-17-7-9-20-48(41)56-50/h1-31H
InChIKeyTWVMUNGDALNFRO-UHFFFAOYSA-N
MW749.96 g/mol
LogP14.61
Rot. Bonds6

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (PubChem CID 130263187) 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-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
PubChem CID130263187
Molecular FormulaC51H31N3S2
Molecular Weight749.96 g/mol
Exact Mass749.20
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3ccccn3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(39-15-5-4-14-38(39)44-18-10-11-25-52-44)54-51(53-45)37-27-35(33-21-23-49-42(29-33)40-16-6-8-19-47(40)55-49)26-36(28-37)34-22-24-50-43(30-34)41-17-7-9-20-48(41)56-50/h1-31H
InChIKeyTWVMUNGDALNFRO-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

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
4-(4-dibenzothiophen-2-ylphenyl)-2-[4-[4-[4-[6-(4-dibenzothiophen-2-ylphenyl)-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-phenylpyrimidine
CID 130270435
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-4-ylphenyl)pyrimidine
CID 130263302
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
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-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
2-(4-dibenzothiophen-2-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;4-(4-dibenzothiophen-2-ylphenyl)-2-(3,5-diphenylphenyl)-6-pyridin-2-ylpyrimidine;2-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(4-phenanthren-2-ylphenyl)-6-phenylpyridine
CID 159041263
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 130262213
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine (CID 130263187) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3ccccn3)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-2-ylphenyl)pyrimidine?
The InChIKey is TWVMUNGDALNFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(39-15-5-4-14-38(39)44-18-10-11-25-52-44)54-51(53-45)37-27-35(33-21-23-49-42(29-33)40-16-6-8-19-47(40)55-49)26-36(28-37)34-22-24-50-43(30-34)41-17-7-9-20-48(41)56-50/h1-31H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-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-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130263187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).