4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

C46H30N2S — CID 171584552

IUPAC4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-4-13-31(14-5-1)34-19-12-20-36(25-34)42-30-43(48-46(47-42)33-17-8-3-9-18-33)39-27-37(32-15-6-2-7-16-32)26-38(28-39)35-23-24-41-40-21-10-11-22-44(40)49-45(41)29-35/h1-30H
InChIKeyFWABDYJMXXKVNB-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.85
Rot. Bonds6

About 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 171584552) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID171584552
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-4-13-31(14-5-1)34-19-12-20-36(25-34)42-30-43(48-46(47-42)33-17-8-3-9-18-33)39-27-37(32-15-6-2-7-16-32)26-38(28-39)35-23-24-41-40-21-10-11-22-44(40)49-45(41)29-35/h1-30H
InChIKeyFWABDYJMXXKVNB-UHFFFAOYSA-N
XLogP12.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
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
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline
CID 118640887
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 171584552) is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is FWABDYJMXXKVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-4-13-31(14-5-1)34-19-12-20-36(25-34)42-30-43(48-46(47-42)33-17-8-3-9-18-33)39-27-37(32-15-6-2-7-16-32)26-38(28-39)35-23-24-41-40-21-10-11-22-44(40)49-45(41)29-35/h1-30H.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 642.83 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 171584552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).