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

C53H32N2O — CID 146661262

IUPAC4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2O/c1-2-15-33(16-3-1)47-32-48(35-18-12-17-34(31-35)36-23-13-24-40-39-21-7-11-30-49(39)56-51(36)40)55-52(54-47)42-25-14-29-46-50(42)41-22-6-10-28-45(41)53(46)43-26-8-4-19-37(43)38-20-5-9-27-44(38)53/h1-32H
InChIKeyIGQQGRXJVOEVJQ-UHFFFAOYSA-N
MW712.85 g/mol
LogP13.39
Rot. Bonds4

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

4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 146661262) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID146661262
Molecular FormulaC53H32N2O
Molecular Weight712.85 g/mol
Exact Mass712.25
IUPAC Name4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2O/c1-2-15-33(16-3-1)47-32-48(35-18-12-17-34(31-35)36-23-13-24-40-39-21-7-11-30-49(39)56-51(36)40)55-52(54-47)42-25-14-29-46-50(42)41-22-6-10-28-45(41)53(46)43-26-8-4-19-37(43)38-20-5-9-27-44(38)53/h1-32H
InChIKeyIGQQGRXJVOEVJQ-UHFFFAOYSA-N
XLogP13.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 513.39
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-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
4,6-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
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602100
4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
CID 142491195
2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 146648524
2-[9'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-yl]-4,6-diphenyl-1,3,5-triazine;methane
CID 162212925
4-(4-dibenzofuran-4-ylphenyl)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602182
2-dibenzofuran-4-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 130465872
2-dibenzofuran-1-yl-4-(3-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;2-dibenzofuran-4-yl-4-phenyl-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;4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-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
CID 159873273
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 130465782

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 146661262) is 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is IGQQGRXJVOEVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-2-15-33(16-3-1)47-32-48(35-18-12-17-34(31-35)36-23-13-24-40-39-21-7-11-30-49(39)56-51(36)40)55-52(54-47)42-25-14-29-46-50(42)41-22-6-10-28-45(41)53(46)43-26-8-4-19-37(43)38-20-5-9-27-44(38)53/h1-32H.
What are the key properties of 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 712.85 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 146661262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).