4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine

C40H22N2OS2 — CID 138736532

IUPAC4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5sc6ccccc6c5c4)n3)ccc12
InChIInChI=1S/C40H22N2OS2/c1-4-10-34-26(7-1)27-16-13-23(20-35(27)43-34)32-22-33(24-14-17-30-28-8-2-5-11-36(28)45-39(30)21-24)42-40(41-32)25-15-18-38-31(19-25)29-9-3-6-12-37(29)44-38/h1-22H
InChIKeyXGQSZSGLZPEKBR-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.11
Rot. Bonds3

About 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine

4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine (PubChem CID 138736532) has the molecular formula C40H22N2OS2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
PubChem CID138736532
Molecular FormulaC40H22N2OS2
Molecular Weight610.76 g/mol
Exact Mass610.12
IUPAC Name4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5sc6ccccc6c5c4)n3)ccc12
InChIInChI=1S/C40H22N2OS2/c1-4-10-34-26(7-1)27-16-13-23(20-35(27)43-34)32-22-33(24-14-17-30-28-8-2-5-11-36(28)45-39(30)21-24)42-40(41-32)25-15-18-38-31(19-25)29-9-3-6-12-37(29)44-38/h1-22H
InChIKeyXGQSZSGLZPEKBR-UHFFFAOYSA-N
XLogP12.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
2-[8-(2-dibenzofuran-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192055
4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
CID 137465858
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597044
2-(7-dibenzothiophen-2-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377310
7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 138736824
2-dibenzofuran-3-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazine;2-dibenzofuran-3-yl-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine;2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 161083758
4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
CID 163960598

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine (CID 138736532) is 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine is c1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5sc6ccccc6c5c4)n3)ccc12.
What is the InChIKey of 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine?
The InChIKey is XGQSZSGLZPEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS2/c1-4-10-34-26(7-1)27-16-13-23(20-35(27)43-34)32-22-33(24-14-17-30-28-8-2-5-11-36(28)45-39(30)21-24)42-40(41-32)25-15-18-38-31(19-25)29-9-3-6-12-37(29)44-38/h1-22H.
What are the key properties of 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine?
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine has a molecular weight of 610.76 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine is sourced from PubChem (CID 138736532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).