5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

C49H29N3O2 — CID 155077896

IUPAC5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1
InChIInChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)41-29-42(52-49(51-41)32-24-22-30(23-25-32)33-15-8-18-40-34(33)17-10-28-50-40)37-27-26-36(48-47(37)39-14-5-7-20-44(39)54-48)35-16-9-21-45-46(35)38-13-4-6-19-43(38)53-45/h1-29H
InChIKeyJRHOKRMHSJWYNS-UHFFFAOYSA-N
MW691.79 g/mol
LogP13.16
Rot. Bonds5

About 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 155077896) has the molecular formula C49H29N3O2 and a molecular weight of 691.79 g/mol. Its IUPAC name is 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
PubChem CID155077896
Molecular FormulaC49H29N3O2
Molecular Weight691.79 g/mol
Exact Mass691.23
IUPAC Name5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1
InChIInChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)41-29-42(52-49(51-41)32-24-22-30(23-25-32)33-15-8-18-40-34(33)17-10-28-50-40)37-27-26-36(48-47(37)39-14-5-7-20-44(39)54-48)35-16-9-21-45-46(35)38-13-4-6-19-43(38)53-45/h1-29H
InChIKeyJRHOKRMHSJWYNS-UHFFFAOYSA-N
XLogP13.16
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155078142
5-[4-[4-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155079173
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077948
2-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine;4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(2-pyridin-2-ylphenyl)pyrimidine
CID 159763916
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 161381922
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138
4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078280
4-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 155079198
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078463
4-(6-dibenzofuran-1-yldibenzofuran-2-yl)-2,6-diphenylpyrimidine
CID 166952428

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 155077896) is 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is JRHOKRMHSJWYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)41-29-42(52-49(51-41)32-24-22-30(23-25-32)33-15-8-18-40-34(33)17-10-28-50-40)37-27-26-36(48-47(37)39-14-5-7-20-44(39)54-48)35-16-9-21-45-46(35)38-13-4-6-19-43(38)53-45/h1-29H.
What are the key properties of 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline has a molecular weight of 691.79 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155077896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).