4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine

C40H24N2OS — CID 71273303

IUPAC4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine
SMILESc1cc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncn2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H24N2OS/c1-3-19-37-31(13-1)33-17-7-15-29(39(33)43-37)25-9-5-11-27(21-25)35-23-36(42-24-41-35)28-12-6-10-26(22-28)30-16-8-18-34-32-14-2-4-20-38(32)44-40(30)34/h1-24H
InChIKeyLJBOBKQMHRXAEN-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

About 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine

4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine (PubChem CID 71273303) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine
PubChem CID71273303
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine
SMILESc1cc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncn2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H24N2OS/c1-3-19-37-31(13-1)33-17-7-15-29(39(33)43-37)25-9-5-11-27(21-25)35-23-36(42-24-41-35)28-12-6-10-26(22-28)30-16-8-18-34-32-14-2-4-20-38(32)44-40(30)34/h1-24H
InChIKeyLJBOBKQMHRXAEN-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine (CID 71273303) is 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine is c1cc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncn2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
The InChIKey is LJBOBKQMHRXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-3-19-37-31(13-1)33-17-7-15-29(39(33)43-37)25-9-5-11-27(21-25)35-23-36(42-24-41-35)28-12-6-10-26(22-28)30-16-8-18-34-32-14-2-4-20-38(32)44-40(30)34/h1-24H.
What are the key properties of 4-(3-dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine?
4-(3-dibenzofuran-4-ylphenyl)-6-(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)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine is sourced from PubChem (CID 71273303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).