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

C49H29N3O2 — CID 155078142

IUPAC5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1
InChIInChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)42-29-43(52-49(51-42)32-24-22-30(23-25-32)33-15-9-19-41-34(33)18-10-28-50-41)39-27-26-36(46-40-14-5-7-21-45(40)54-48(39)46)38-17-8-16-37-35-13-4-6-20-44(35)53-47(37)38/h1-29H
InChIKeySHQLBPSTELOBND-UHFFFAOYSA-N
MW691.79 g/mol
LogP13.16
Rot. Bonds5

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

5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 155078142) has the molecular formula C49H29N3O2 and a molecular weight of 691.79 g/mol. Its IUPAC name is 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
PubChem CID155078142
Molecular FormulaC49H29N3O2
Molecular Weight691.79 g/mol
Exact Mass691.23
IUPAC Name5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1
InChIInChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)42-29-43(52-49(51-42)32-24-22-30(23-25-32)33-15-9-19-41-34(33)18-10-28-50-41)39-27-26-36(46-40-14-5-7-21-45(40)54-48(39)46)38-17-8-16-37-35-13-4-6-20-44(35)53-47(37)38/h1-29H
InChIKeySHQLBPSTELOBND-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-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155079173
5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155077896
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 161381922
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
5-[3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-5-phenylphenyl]quinoline
CID 154949961
4-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 155079198
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 155079146
2-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078777
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155077948
2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155077740
4-(4-dibenzofuran-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632459

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 155078142) is 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)c4c3oc3ccccc34)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is SHQLBPSTELOBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-2-11-31(12-3-1)42-29-43(52-49(51-42)32-24-22-30(23-25-32)33-15-9-19-41-34(33)18-10-28-50-41)39-27-26-36(46-40-14-5-7-21-45(40)54-48(39)46)38-17-8-16-37-35-13-4-6-20-44(35)53-47(37)38/h1-29H.
What are the key properties of 5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
5-[4-[4-(1-dibenzofuran-4-yldibenzofuran-4-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-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155078142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).