2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine

C47H28N2O — CID 122627082

IUPAC2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2O/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)36-22-13-21-33-31-18-7-10-23-37(31)47(44(33)36)38-24-11-8-20-35(38)43-39(47)27-26-34-32-19-9-12-25-42(32)50-45(34)43/h1-28H
InChIKeyQAJPSGWVMJTKIY-UHFFFAOYSA-N
MW636.75 g/mol
LogP11.72
Rot. Bonds3

About 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine

2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine (PubChem CID 122627082) has the molecular formula C47H28N2O and a molecular weight of 636.75 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
PubChem CID122627082
Molecular FormulaC47H28N2O
Molecular Weight636.75 g/mol
Exact Mass636.22
IUPAC Name2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2O/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)36-22-13-21-33-31-18-7-10-23-37(31)47(44(33)36)38-24-11-8-20-35(38)43-39(47)27-26-34-32-19-9-12-25-42(32)50-45(34)43/h1-28H
InChIKeyQAJPSGWVMJTKIY-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-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-dibenzofuran-4-yl-6-[2-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602923
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171583334
2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine
CID 123402236
4-(4-dibenzofuran-4-ylphenyl)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602182
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
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
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
CID 129023287
CID 129023287
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602100
4-dibenzofuran-4-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603443

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine (CID 122627082) is 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine is c1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine?
The InChIKey is QAJPSGWVMJTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O/c1-3-14-29(15-4-1)40-28-41(49-46(48-40)30-16-5-2-6-17-30)36-22-13-21-33-31-18-7-10-23-37(31)47(44(33)36)38-24-11-8-20-35(38)43-39(47)27-26-34-32-19-9-12-25-42(32)50-45(34)43/h1-28H.
What are the key properties of 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine?
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine 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 2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine is sourced from PubChem (CID 122627082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).