4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C59H36N2O — CID 171584248

IUPAC4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccccc5c34)c2)cc1
InChIInChI=1S/C59H36N2O/c1-3-17-37(18-4-1)39-33-40(42-25-16-32-55-57(42)47-24-10-14-31-54(47)62-55)35-41(34-39)52-36-53(61-58(60-52)38-19-5-2-6-20-38)46-26-15-30-51-56(46)45-23-9-13-29-50(45)59(51)48-27-11-7-21-43(48)44-22-8-12-28-49(44)59/h1-36H
InChIKeyCTMQFIWSVHCVEH-UHFFFAOYSA-N
MW788.95 g/mol
LogP15.05
Rot. Bonds5

About 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 171584248) has the molecular formula C59H36N2O and a molecular weight of 788.95 g/mol. Its IUPAC name is 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID171584248
Molecular FormulaC59H36N2O
Molecular Weight788.95 g/mol
Exact Mass788.28
IUPAC Name4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccccc5c34)c2)cc1
InChIInChI=1S/C59H36N2O/c1-3-17-37(18-4-1)39-33-40(42-25-16-32-55-57(42)47-24-10-14-31-54(47)62-55)35-41(34-39)52-36-53(61-58(60-52)38-19-5-2-6-20-38)46-26-15-30-51-56(46)45-23-9-13-29-50(45)59(51)48-27-11-7-21-43(48)44-22-8-12-28-49(44)59/h1-36H
InChIKeyCTMQFIWSVHCVEH-UHFFFAOYSA-N
XLogP15.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171583334
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648601
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585138
4-(4-dibenzofuran-1-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602956
4-dibenzofuran-1-yl-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 149475005
4-dibenzofuran-1-yl-2-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 153287866
4,6-bis(3,5-diphenylphenyl)-2-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-ylpyrimidine;2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-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;2-dibenzofuran-2-yl-4-dibenzofuran-4-yl-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 162131728
2-dibenzofuran-1-yl-4-phenyl-6-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]-1,3,5-triazine
CID 146649021
4-dibenzofuran-1-yl-2-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288143
4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
CID 142491195
4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603660
4-dibenzofuran-1-yl-6-phenyl-2-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 147940366

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 171584248) is 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccccc5c34)c2)cc1.
What is the InChIKey of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is CTMQFIWSVHCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2O/c1-3-17-37(18-4-1)39-33-40(42-25-16-32-55-57(42)47-24-10-14-31-54(47)62-55)35-41(34-39)52-36-53(61-58(60-52)38-19-5-2-6-20-38)46-26-15-30-51-56(46)45-23-9-13-29-50(45)59(51)48-27-11-7-21-43(48)44-22-8-12-28-49(44)59/h1-36H.
What are the key properties of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 788.95 g/mol, XLogP of 15.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 171584248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).