2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

C65H40N2O2 — CID 171602818

IUPAC2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)n4)cc32)cc1
InChIInChI=1S/C65H40N2O2/c1-3-17-47(18-4-1)65(48-19-5-2-6-20-48)56-26-10-7-21-50(56)51-35-33-45(39-57(51)65)59-40-58(42-31-29-41(30-32-42)43-34-36-62-55(38-43)53-23-9-11-27-60(53)68-62)66-64(67-59)46-16-13-15-44(37-46)49-24-14-25-54-52-22-8-12-28-61(52)69-63(49)54/h1-40H
InChIKeyPDRHSOXIJCWRIB-UHFFFAOYSA-N
MW881.05 g/mol
LogP16.97
Rot. Bonds7

About 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (PubChem CID 171602818) has the molecular formula C65H40N2O2 and a molecular weight of 881.05 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
PubChem CID171602818
Molecular FormulaC65H40N2O2
Molecular Weight881.05 g/mol
Exact Mass880.31
IUPAC Name2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)n4)cc32)cc1
InChIInChI=1S/C65H40N2O2/c1-3-17-47(18-4-1)65(48-19-5-2-6-20-48)56-26-10-7-21-50(56)51-35-33-45(39-57(51)65)59-40-58(42-31-29-41(30-32-42)43-34-36-62-55(38-43)53-23-9-11-27-60(53)68-62)66-64(67-59)46-16-13-15-44(37-46)49-24-14-25-54-52-22-8-12-28-61(52)69-63(49)54/h1-40H
InChIKeyPDRHSOXIJCWRIB-UHFFFAOYSA-N
XLogP16.97
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)pyrimidine
CID 171603049
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858
4-[3-dibenzofuran-2-yl-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171584830
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 171603571
4-(2-dibenzofuran-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603052
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601926
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171582649
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601945
4-(3-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603263
2-dibenzofuran-4-yl-4-[3-(9,9-diphenylfluoren-2-yl)-5-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 164799713
4-dibenzofuran-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 146669920
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603283

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (CID 171602818) is 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)n4)cc32)cc1.
What is the InChIKey of 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The InChIKey is PDRHSOXIJCWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2O2/c1-3-17-47(18-4-1)65(48-19-5-2-6-20-48)56-26-10-7-21-50(56)51-35-33-45(39-57(51)65)59-40-58(42-31-29-41(30-32-42)43-34-36-62-55(38-43)53-23-9-11-27-60(53)68-62)66-64(67-59)46-16-13-15-44(37-46)49-24-14-25-54-52-22-8-12-28-61(52)69-63(49)54/h1-40H.
What are the key properties of 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine has a molecular weight of 881.05 g/mol, XLogP of 16.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 171602818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).