2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine

C28H18N2S — CID 134199317

IUPAC2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C28H18N2S/c1-3-10-19(11-4-1)23-18-24(20-12-5-2-6-13-20)30-28(29-23)22-15-9-17-26-27(22)21-14-7-8-16-25(21)31-26/h1-18H
InChIKeyCBFHIYXHUKQVFP-UHFFFAOYSA-N
MW414.53 g/mol
LogP7.85
Rot. Bonds3

About 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine

2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine (PubChem CID 134199317) has the molecular formula C28H18N2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
PubChem CID134199317
Molecular FormulaC28H18N2S
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC Name2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C28H18N2S/c1-3-10-19(11-4-1)23-18-24(20-12-5-2-6-13-20)30-28(29-23)22-15-9-17-26-27(22)21-14-7-8-16-25(21)31-26/h1-18H
InChIKeyCBFHIYXHUKQVFP-UHFFFAOYSA-N
XLogP7.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-1-yl-4-iodo-6-(4-phenylphenyl)pyrimidine
CID 147406182
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
CID 148637654
4-(4-dibenzothiophen-1-ylphenyl)-2-[11-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165151179

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine?
The IUPAC name of 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine (CID 134199317) is 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine?
The InChIKey is CBFHIYXHUKQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S/c1-3-10-19(11-4-1)23-18-24(20-12-5-2-6-13-20)30-28(29-23)22-15-9-17-26-27(22)21-14-7-8-16-25(21)31-26/h1-18H.
What are the key properties of 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine?
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine has a molecular weight of 414.53 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine is sourced from PubChem (CID 134199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).