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

C50H36N4S — CID 163473847

IUPAC6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline
SMILESCCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7cccnc7)cc6)ccc5c4)ccc23)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C50H36N4S/c1-2-41-48(34-10-5-3-6-11-34)53-50(35-12-7-4-8-13-35)54-49(41)39-20-24-43-42-23-19-37(29-46(42)55-47(43)30-39)36-21-25-45-38(28-36)22-26-44(52-45)33-17-15-32(16-18-33)40-14-9-27-51-31-40/h3-31,41,48H,2H2,1H3
InChIKeyBYUALQWLTREZEP-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-3-ylphenyl)quinoline

6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline (PubChem CID 163473847) 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-3-ylphenyl)quinoline.

Molecular Properties

Compound Name6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline
PubChem CID163473847
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-3-ylphenyl)quinoline
SMILESCCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7cccnc7)cc6)ccc5c4)ccc23)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C50H36N4S/c1-2-41-48(34-10-5-3-6-11-34)53-50(35-12-7-4-8-13-35)54-49(41)39-20-24-43-42-23-19-37(29-46(42)55-47(43)30-39)36-21-25-45-38(28-36)22-26-44(52-45)33-17-15-32(16-18-33)40-14-9-27-51-31-40/h3-31,41,48H,2H2,1H3
InChIKeyBYUALQWLTREZEP-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-2-ylphenyl)quinoline
CID 163464277
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262719
6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline
CID 174287480
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584707
4-dibenzothiophen-3-yl-2-methyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155603301
9-[3-carbazol-9-yl-5-[5-ethyl-2,4-bis(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]phenyl]carbazole
CID 155275464
5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole
CID 154982215
4-dibenzothiophen-3-yl-2-methyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155603267
2,4-diphenyl-6-[8-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155329014
2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-6-(2-phenylquinolin-6-yl)quinoline;2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-(2-pyridin-2-ylquinolin-6-yl)quinoline
CID 159059555
5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397898
7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]dibenzothiophene-3-carbonitrile
CID 171422051

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-3-ylphenyl)quinoline?
The IUPAC name of 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline (CID 163473847) is 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-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-3-ylphenyl)quinoline?
The canonical SMILES for 6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-ylphenyl)quinoline is CCC1C(c2ccc3c(c2)sc2cc(-c4ccc5nc(-c6ccc(-c7cccnc7)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-3-ylphenyl)quinoline?
The InChIKey is BYUALQWLTREZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4S/c1-2-41-48(34-10-5-3-6-11-34)53-50(35-12-7-4-8-13-35)54-49(41)39-20-24-43-42-23-19-37(29-46(42)55-47(43)30-39)36-21-25-45-38(28-36)22-26-44(52-45)33-17-15-32(16-18-33)40-14-9-27-51-31-40/h3-31,41,48H,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-3-ylphenyl)quinoline?
6-[7-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)dibenzothiophen-3-yl]-2-(4-pyridin-3-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-3-ylphenyl)quinoline is sourced from PubChem (CID 163473847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).