4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C65H40N2O — CID 171583334

IUPAC4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c2)cc1
InChIInChI=1S/C65H40N2O/c1-3-18-41(19-4-1)43-22-15-23-44(36-43)45-37-46(48-28-16-29-52-51-26-10-14-35-61(51)68-63(48)52)39-47(38-45)59-40-60(67-64(66-59)42-20-5-2-6-21-42)54-30-17-34-58-62(54)53-27-9-13-33-57(53)65(58)55-31-11-7-24-49(55)50-25-8-12-32-56(50)65/h1-40H
InChIKeyVIYDADBFUJHXAL-UHFFFAOYSA-N
MW865.05 g/mol
LogP16.72
Rot. Bonds6

About 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 171583334) has the molecular formula C65H40N2O and a molecular weight of 865.05 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID171583334
Molecular FormulaC65H40N2O
Molecular Weight865.05 g/mol
Exact Mass864.31
IUPAC Name4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c2)cc1
InChIInChI=1S/C65H40N2O/c1-3-18-41(19-4-1)43-22-15-23-44(36-43)45-37-46(48-28-16-29-52-51-26-10-14-35-61(51)68-63(48)52)39-47(38-45)59-40-60(67-64(66-59)42-20-5-2-6-21-42)54-30-17-34-58-62(54)53-27-9-13-33-57(53)65(58)55-31-11-7-24-49(55)50-25-8-12-32-56(50)65/h1-40H
InChIKeyVIYDADBFUJHXAL-UHFFFAOYSA-N
XLogP16.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584248
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602100
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171582649
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 171584631
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 171584220
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-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]-4-yl-1,3,5-triazine
CID 153288093
4-dibenzofuran-4-yl-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602202
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601945
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171584672

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 171583334) is 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c2)cc1.
What is the InChIKey of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is VIYDADBFUJHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2O/c1-3-18-41(19-4-1)43-22-15-23-44(36-43)45-37-46(48-28-16-29-52-51-26-10-14-35-61(51)68-63(48)52)39-47(38-45)59-40-60(67-64(66-59)42-20-5-2-6-21-42)54-30-17-34-58-62(54)53-27-9-13-33-57(53)65(58)55-31-11-7-24-49(55)50-25-8-12-32-56(50)65/h1-40H.
What are the key properties of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 865.05 g/mol, XLogP of 16.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 171583334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).