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

C53H32N2O — CID 142491195

IUPAC4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2O/c1-3-16-33(17-4-1)45-32-46(34-18-5-2-6-19-34)55-52(54-45)40-30-31-48-51(38-23-10-14-29-47(38)56-48)50(40)39-24-15-28-44-49(39)37-22-9-13-27-43(37)53(44)41-25-11-7-20-35(41)36-21-8-12-26-42(36)53/h1-32H
InChIKeyACSZNPYPSPIKRV-UHFFFAOYSA-N
MW712.85 g/mol
LogP13.39
Rot. Bonds4

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

4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine (PubChem CID 142491195) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
PubChem CID142491195
Molecular FormulaC53H32N2O
Molecular Weight712.85 g/mol
Exact Mass712.25
IUPAC Name4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C53H32N2O/c1-3-16-33(17-4-1)45-32-46(34-18-5-2-6-19-34)55-52(54-45)40-30-31-48-51(38-23-10-14-29-47(38)56-48)50(40)39-24-15-28-44-49(39)37-22-9-13-27-43(37)53(44)41-25-11-7-20-35(41)36-21-8-12-26-42(36)53/h1-32H
InChIKeyACSZNPYPSPIKRV-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

2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 153284122
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
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
2-dibenzofuran-1-yl-4-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 148867911
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584248
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-dibenzofuran-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779159
2-[1-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 142491326
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-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

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine (CID 142491195) is 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine?
The InChIKey is ACSZNPYPSPIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-3-16-33(17-4-1)45-32-46(34-18-5-2-6-19-34)55-52(54-45)40-30-31-48-51(38-23-10-14-29-47(38)56-48)50(40)39-24-15-28-44-49(39)37-22-9-13-27-43(37)53(44)41-25-11-7-20-35(41)36-21-8-12-26-42(36)53/h1-32H.
What are the key properties of 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine?
4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-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 4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine is sourced from PubChem (CID 142491195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).