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

C50H32N2S — CID 171585058

IUPAC4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-33(14-4-1)39-28-40(36-25-26-49-45(31-36)44-22-9-10-24-48(44)53-49)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)38-20-11-19-37(27-38)43-23-12-18-34-15-7-8-21-42(34)43/h1-32H
InChIKeyCKPSQUFKIPEFIR-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

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

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine (PubChem CID 171585058) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
PubChem CID171585058
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-33(14-4-1)39-28-40(36-25-26-49-45(31-36)44-22-9-10-24-48(44)53-49)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)38-20-11-19-37(27-38)43-23-12-18-34-15-7-8-21-42(34)43/h1-32H
InChIKeyCKPSQUFKIPEFIR-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-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
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-[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
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine (CID 171585058) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
The InChIKey is CKPSQUFKIPEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-13-33(14-4-1)39-28-40(36-25-26-49-45(31-36)44-22-9-10-24-48(44)53-49)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)38-20-11-19-37(27-38)43-23-12-18-34-15-7-8-21-42(34)43/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-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-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 171585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).