4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine

C40H24N2OS — CID 167349464

IUPAC4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-11-25(12-3-1)27-13-4-5-14-28(27)34-24-35(33-18-10-17-32-29-15-6-8-19-36(29)43-39(32)33)42-40(41-34)26-21-22-31-30-16-7-9-20-37(30)44-38(31)23-26/h1-24H
InChIKeyISBJHRRWENPWGM-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

About 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine

4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine (PubChem CID 167349464) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
PubChem CID167349464
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-11-25(12-3-1)27-13-4-5-14-28(27)34-24-35(33-18-10-17-32-29-15-6-8-19-36(29)43-39(32)33)42-40(41-34)26-21-22-31-30-16-7-9-20-37(30)44-38(31)23-26/h1-24H
InChIKeyISBJHRRWENPWGM-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-(6-dibenzofuran-4-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 154949233
2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;4-(4-dibenzofuran-3-ylphenyl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine;2-(3-dibenzothiophen-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazine;2-phenyl-4,6-bis(6-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 157115619
2-(7-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 155477532
4-dibenzothiophen-4-yl-2-[4-[7-[8-[4-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]dibenzofuran-2-yl]dibenzofuran-4-yl]phenyl]-6-(2-phenylphenyl)pyrimidine
CID 167197032
4,6-di(dibenzofuran-4-yl)-2-(2-phenylphenyl)pyrimidine
CID 167349491
2-[3-(9-dibenzofuran-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377179
2-dibenzothiophen-3-yl-4-[3-(9-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850189
2-dibenzofuran-4-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050381
2-dibenzofuran-4-yl-4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 153289611
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine (CID 167349464) is 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine is c1ccc(-c2ccccc2-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The InChIKey is ISBJHRRWENPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-2-11-25(12-3-1)27-13-4-5-14-28(27)34-24-35(33-18-10-17-32-29-15-6-8-19-36(29)43-39(32)33)42-40(41-34)26-21-22-31-30-16-7-9-20-37(30)44-38(31)23-26/h1-24H.
What are the key properties of 4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)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-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 167349464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).