2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

C47H28N2O — CID 146648524

IUPAC2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H28N2O/c1-2-14-29(15-3-1)41-28-42(49-46(48-41)37-23-13-21-35-33-19-7-11-27-43(33)50-45(35)37)36-22-12-20-34-32-18-6-10-26-40(32)47(44(34)36)38-24-8-4-16-30(38)31-17-5-9-25-39(31)47/h1-28H
InChIKeyQRYWGRCDXYBIDX-UHFFFAOYSA-N
MW636.75 g/mol
LogP11.72
Rot. Bonds3

About 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine

2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (PubChem CID 146648524) has the molecular formula C47H28N2O and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
PubChem CID146648524
Molecular FormulaC47H28N2O
Molecular Weight636.75 g/mol
Exact Mass636.22
IUPAC Name2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H28N2O/c1-2-14-29(15-3-1)41-28-42(49-46(48-41)37-23-13-21-35-33-19-7-11-27-43(33)50-45(35)37)36-22-12-20-34-32-18-6-10-26-40(32)47(44(34)36)38-24-8-4-16-30(38)31-17-5-9-25-39(31)47/h1-28H
InChIKeyQRYWGRCDXYBIDX-UHFFFAOYSA-N
XLogP11.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
4-dibenzofuran-4-yl-6-[2-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602923
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
4,6-di(dibenzofuran-4-yl)-2-(2-phenylphenyl)pyrimidine
CID 167349491
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
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
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-dibenzofuran-4-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603443
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
2-dibenzofuran-4-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 130465872
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603283
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine (CID 146648524) is 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is c1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
The InChIKey is QRYWGRCDXYBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O/c1-2-14-29(15-3-1)41-28-42(49-46(48-41)37-23-13-21-35-33-19-7-11-27-43(33)50-45(35)37)36-22-12-20-34-32-18-6-10-26-40(32)47(44(34)36)38-24-8-4-16-30(38)31-17-5-9-25-39(31)47/h1-28H.
What are the key properties of 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine?
2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine has a molecular weight of 636.75 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine is sourced from PubChem (CID 146648524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).