4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine

C40H24N2OS — CID 71273300

IUPAC4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
SMILESc1cc(-c2ccnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H24N2OS/c1-3-19-36-31(13-1)33-17-7-15-29(38(33)43-36)25-9-5-11-27(23-25)35-21-22-41-40(42-35)28-12-6-10-26(24-28)30-16-8-18-34-32-14-2-4-20-37(32)44-39(30)34/h1-24H
InChIKeyUFHSQCGUQSCCQA-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

About 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine

4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine (PubChem CID 71273300) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
PubChem CID71273300
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
SMILESc1cc(-c2ccnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H24N2OS/c1-3-19-36-31(13-1)33-17-7-15-29(38(33)43-36)25-9-5-11-27(23-25)35-21-22-41-40(42-35)28-12-6-10-26(24-28)30-16-8-18-34-32-14-2-4-20-37(32)44-39(30)34/h1-24H
InChIKeyUFHSQCGUQSCCQA-UHFFFAOYSA-N
XLogP11.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine
CID 127024187
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine
CID 89991528
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-phenylpyrimidine
CID 89991721
2-[3,5-Di(dibenzofuran-4-yl)phenyl]-4-(4-fluorophenyl)-6-phenylpyrimidine
CID 89991820
4-[3,5-Di(dibenzofuran-4-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine
CID 89992006
1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine
CID 123575500
4-Dibenzofuran-2-yl-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262041
4-(4-Dibenzofuran-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262060
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262094
4-[3,5-Di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262098
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130262247
4-Dibenzofuran-2-yl-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262332

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine (CID 71273300) is 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine is c1cc(-c2ccnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The InChIKey is UFHSQCGUQSCCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-3-19-36-31(13-1)33-17-7-15-29(38(33)43-36)25-9-5-11-27(23-25)35-21-22-41-40(42-35)28-12-6-10-26(24-28)30-16-8-18-34-32-14-2-4-20-37(32)44-39(30)34/h1-24H.
What are the key properties of 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine has a molecular weight of 580.71 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine is sourced from PubChem (CID 71273300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).