2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine

C50H30N2S2 — CID 138729846

IUPAC2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C50H30N2S2/c1-2-10-31(11-3-1)37-25-38(34-19-18-32-12-4-5-13-33(32)24-34)27-39(26-37)45-30-44(35-20-22-42-40-14-6-8-16-46(40)53-48(42)28-35)51-50(52-45)36-21-23-43-41-15-7-9-17-47(41)54-49(43)29-36/h1-30H
InChIKeyFHNXQBAURGJFBI-UHFFFAOYSA-N
MW722.94 g/mol
LogP14.70
Rot. Bonds5

About 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine

2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine (PubChem CID 138729846) has the molecular formula C50H30N2S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
PubChem CID138729846
Molecular FormulaC50H30N2S2
Molecular Weight722.94 g/mol
Exact Mass722.19
IUPAC Name2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C50H30N2S2/c1-2-10-31(11-3-1)37-25-38(34-19-18-32-12-4-5-13-33(32)24-34)27-39(26-37)45-30-44(35-20-22-42-40-14-6-8-16-46(40)53-48(42)28-35)51-50(52-45)36-21-23-43-41-15-7-9-17-47(41)54-49(43)29-36/h1-30H
InChIKeyFHNXQBAURGJFBI-UHFFFAOYSA-N
XLogP14.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 162504462
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
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
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
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-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2-dibenzothiophen-3-yl-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176587942
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine?
The IUPAC name of 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine (CID 138729846) is 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine.
What is the SMILES notation for 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine?
The canonical SMILES for 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine?
The InChIKey is FHNXQBAURGJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S2/c1-2-10-31(11-3-1)37-25-38(34-19-18-32-12-4-5-13-33(32)24-34)27-39(26-37)45-30-44(35-20-22-42-40-14-6-8-16-46(40)53-48(42)28-35)51-50(52-45)36-21-23-43-41-15-7-9-17-47(41)54-49(43)29-36/h1-30H.
What are the key properties of 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine?
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine has a molecular weight of 722.94 g/mol, XLogP of 14.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine is sourced from PubChem (CID 138729846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).