6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline

C50H36N4S — CID 163464277

IUPAC6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline
SMILESCCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7ccccn7)cc6)ccc5c4)ccc23)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C50H36N4S/c1-2-40-48(34-11-5-3-6-12-34)53-50(35-13-7-4-8-14-35)54-49(40)39-21-25-42-41-24-20-37(30-46(41)55-47(42)31-39)36-22-26-45-38(29-36)23-27-44(52-45)33-18-16-32(17-19-33)43-15-9-10-28-51-43/h3-31,40,48H,2H2,1H3
InChIKeyBRESLBFSGOFMLV-UHFFFAOYSA-N
MW724.93 g/mol
LogP13.02
Rot. Bonds7

About 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline

6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline (PubChem CID 163464277) has the molecular formula C50H36N4S and a molecular weight of 724.93 g/mol. Its IUPAC name is 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline.

Molecular Properties

Compound Name6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline
PubChem CID163464277
Molecular FormulaC50H36N4S
Molecular Weight724.93 g/mol
Exact Mass724.27
IUPAC Name6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline
SMILESCCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7ccccn7)cc6)ccc5c4)ccc23)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C50H36N4S/c1-2-40-48(34-11-5-3-6-12-34)53-50(35-13-7-4-8-14-35)54-49(40)39-21-25-42-41-24-20-37(30-46(41)55-47(42)31-39)36-22-26-45-38(29-36)23-27-44(52-45)33-18-16-32(17-19-33)43-15-9-10-28-51-43/h3-31,40,48H,2H2,1H3
InChIKeyBRESLBFSGOFMLV-UHFFFAOYSA-N
XLogP13.02
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline
CID 163473847
5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole
CID 154982215
2-[3-[2-(3,5-dipyridin-2-ylphenyl)quinolin-6-yl]phenyl]benzo[g]quinoline
CID 139363998
9-[3-carbazol-9-yl-5-[5-ethyl-2,4-bis(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]phenyl]carbazole
CID 155275464
4-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076240
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-pyridin-2-ylquinolin-6-yl)quinoline
CID 129208720
2-phenyl-5-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-9-[3-[3-[9-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthrolin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 129208722
2-(5-dibenzothiophen-3-yl-2-pyridinyl)-4-phenyl-6-pyridin-2-ylpyridine
CID 164817004
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802
2-(3-methylphenyl)pyridine;bis(2-phenylquinoline);ruthenium(3+)
CID 172795269
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine
CID 146181685
2-phenyl-6-(4-pyridin-2-ylphenyl)-4-(4-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 145179732

Frequently Asked Questions

What is the IUPAC name of 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline?
The IUPAC name of 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline (CID 163464277) is 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline.
What is the SMILES notation for 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline?
The canonical SMILES for 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline is CCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7ccccn7)cc6)ccc5c4)ccc23)=NC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline?
The InChIKey is BRESLBFSGOFMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4S/c1-2-40-48(34-11-5-3-6-12-34)53-50(35-13-7-4-8-14-35)54-49(40)39-21-25-42-41-24-20-37(30-46(41)55-47(42)31-39)36-22-26-45-38(29-36)23-27-44(52-45)33-18-16-32(17-19-33)43-15-9-10-28-51-43/h3-31,40,48H,2H2,1H3.
What are the key properties of 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline?
6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline has a molecular weight of 724.93 g/mol, XLogP of 13.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-2-ylphenyl)quinoline is sourced from PubChem (CID 163464277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).