4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine

C59H36N2OS — CID 167178385

IUPAC4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-39(17-3-1)58-60-52(38-34-32-37(33-35-38)40-23-14-24-46-45-22-8-12-30-54(45)62-56(40)46)36-53(61-58)44-21-5-4-18-41(44)47-25-15-29-51-57(47)63-55-31-13-11-28-50(55)59(51)48-26-9-6-19-42(48)43-20-7-10-27-49(43)59/h1-36H
InChIKeyINYXZUSGSXNYAM-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.54
Rot. Bonds5

About 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine

4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine (PubChem CID 167178385) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
PubChem CID167178385
Molecular FormulaC59H36N2OS
Molecular Weight821.02 g/mol
Exact Mass820.25
IUPAC Name4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-39(17-3-1)58-60-52(38-34-32-37(33-35-38)40-23-14-24-46-45-22-8-12-30-54(45)62-56(40)46)36-53(61-58)44-21-5-4-18-41(44)47-25-15-29-51-57(47)63-55-31-13-11-28-50(55)59(51)48-26-9-6-19-42(48)43-20-7-10-27-49(43)59/h1-36H
InChIKeyINYXZUSGSXNYAM-UHFFFAOYSA-N
XLogP15.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737978
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738136
4-dibenzofuran-4-yl-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylpyrimidine
CID 146969373
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
CID 166737827
4-dibenzofuran-4-yl-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153252602
4-(4-dibenzofuran-4-ylphenyl)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602182
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603283
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146494897

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine (CID 167178385) is 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
The InChIKey is INYXZUSGSXNYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-2-16-39(17-3-1)58-60-52(38-34-32-37(33-35-38)40-23-14-24-46-45-22-8-12-30-54(45)62-56(40)46)36-53(61-58)44-21-5-4-18-41(44)47-25-15-29-51-57(47)63-55-31-13-11-28-50(55)59(51)48-26-9-6-19-42(48)43-20-7-10-27-49(43)59/h1-36H.
What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine?
4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine has a molecular weight of 821.02 g/mol, XLogP of 15.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 167178385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).