4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine

C34H22N2S — CID 155078247

IUPAC4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc5c4sc4ccccc45)ncn3)c2)cc1
InChIInChI=1S/C34H22N2S/c1-3-10-23(11-4-1)25-18-26(24-12-5-2-6-13-24)20-27(19-25)31-21-32(36-22-35-31)30-16-9-15-29-28-14-7-8-17-33(28)37-34(29)30/h1-22H
InChIKeyGQDORZJUFKHACG-UHFFFAOYSA-N
MW490.63 g/mol
LogP9.51
Rot. Bonds4

About 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine

4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine (PubChem CID 155078247) has the molecular formula C34H22N2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine
PubChem CID155078247
Molecular FormulaC34H22N2S
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc5c4sc4ccccc45)ncn3)c2)cc1
InChIInChI=1S/C34H22N2S/c1-3-10-23(11-4-1)25-18-26(24-12-5-2-6-13-24)20-27(19-25)31-21-32(36-22-35-31)30-16-9-15-29-28-14-7-8-17-33(28)37-34(29)30/h1-22H
InChIKeyGQDORZJUFKHACG-UHFFFAOYSA-N
XLogP9.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-bis[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]pyrimidine;4,6-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]pyrimidine;4,6-bis[3-(2,6,8-triphenyldibenzothiophen-4-yl)phenyl]pyrimidine
CID 158243456
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine (CID 155078247) is 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc5c4sc4ccccc45)ncn3)c2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine?
The InChIKey is GQDORZJUFKHACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2S/c1-3-10-23(11-4-1)25-18-26(24-12-5-2-6-13-24)20-27(19-25)31-21-32(36-22-35-31)30-16-9-15-29-28-14-7-8-17-33(28)37-34(29)30/h1-22H.
What are the key properties of 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine?
4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine has a molecular weight of 490.63 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine is sourced from PubChem (CID 155078247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).