4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C45H27N3O2 — CID 155078463

IUPAC4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3O2/c1-2-11-28(12-3-1)45-47-37(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-38(48-45)34-23-22-33(44-43(34)36-17-5-7-20-40(36)50-44)32-18-9-21-41-42(32)35-16-4-6-19-39(35)49-41/h1-27H
InChIKeyDVYHOPCMFHTXGH-UHFFFAOYSA-N
MW641.73 g/mol
LogP12.01
Rot. Bonds5

About 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155078463) has the molecular formula C45H27N3O2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID155078463
Molecular FormulaC45H27N3O2
Molecular Weight641.73 g/mol
Exact Mass641.21
IUPAC Name4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3O2/c1-2-11-28(12-3-1)45-47-37(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-38(48-45)34-23-22-33(44-43(34)36-17-5-7-20-40(36)50-44)32-18-9-21-41-42(32)35-16-4-6-19-39(35)49-41/h1-27H
InChIKeyDVYHOPCMFHTXGH-UHFFFAOYSA-N
XLogP12.01
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine;4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-phenylphenyl)pyrimidine;4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 161294511
2-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077939
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078890
4-dibenzofuran-1-yl-2-methyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155603288
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078891
4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155079435
4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 155077831
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
5-[4-[4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 155077896
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171584057
2-[3,5-di(dibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263357

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 155078463) is 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3ccc(-c4cccc5oc6ccccc6c45)c4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DVYHOPCMFHTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-2-11-28(12-3-1)45-47-37(30-14-8-13-29(25-30)31-15-10-24-46-27-31)26-38(48-45)34-23-22-33(44-43(34)36-17-5-7-20-40(36)50-44)32-18-9-21-41-42(32)35-16-4-6-19-39(35)49-41/h1-27H.
What are the key properties of 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 641.73 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).