4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine

C50H32N2S — CID 171583030

IUPAC4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)39-28-40(38-26-27-45-44-19-9-10-21-48(44)53-49(45)31-38)30-41(29-39)47-32-46(36-15-5-2-6-16-36)51-50(52-47)37-24-22-35(23-25-37)43-20-11-17-34-14-7-8-18-42(34)43/h1-32H
InChIKeyZVAIAUVGGDCAIK-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine (PubChem CID 171583030) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
PubChem CID171583030
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)39-28-40(38-26-27-45-44-19-9-10-21-48(44)53-49(45)31-38)30-41(29-39)47-32-46(36-15-5-2-6-16-36)51-50(52-47)37-24-22-35(23-25-37)43-20-11-17-34-14-7-8-18-42(34)43/h1-32H
InChIKeyZVAIAUVGGDCAIK-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 163752158

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine (CID 171583030) is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The InChIKey is ZVAIAUVGGDCAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-12-33(13-4-1)39-28-40(38-26-27-45-44-19-9-10-21-48(44)53-49(45)31-38)30-41(29-39)47-32-46(36-15-5-2-6-16-36)51-50(52-47)37-24-22-35(23-25-37)43-20-11-17-34-14-7-8-18-42(34)43/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine has a molecular weight of 692.89 g/mol, XLogP of 14.00, 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-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 171583030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).