4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

C63H40N2O — CID 171602598

IUPAC4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5oc6ccccc6c45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C63H40N2O/c1-4-19-42(20-5-1)62-64-57(43-34-35-53-52-27-12-14-31-55(52)63(56(53)39-43,47-22-6-2-7-23-47)48-24-8-3-9-25-48)40-58(65-62)46-37-44(50-29-16-21-41-18-10-11-26-49(41)50)36-45(38-46)51-30-17-33-60-61(51)54-28-13-15-32-59(54)66-60/h1-40H
InChIKeyKACGIWVGPPKDJN-UHFFFAOYSA-N
MW841.03 g/mol
LogP16.23
Rot. Bonds7

About 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171602598) has the molecular formula C63H40N2O and a molecular weight of 841.03 g/mol. Its IUPAC name is 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171602598
Molecular FormulaC63H40N2O
Molecular Weight841.03 g/mol
Exact Mass840.31
IUPAC Name4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5oc6ccccc6c45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C63H40N2O/c1-4-19-42(20-5-1)62-64-57(43-34-35-53-52-27-12-14-31-55(52)63(56(53)39-43,47-22-6-2-7-23-47)48-24-8-3-9-25-48)40-58(65-62)46-37-44(50-29-16-21-41-18-10-11-26-49(41)50)36-45(38-46)51-30-17-33-60-61(51)54-28-13-15-32-59(54)66-60/h1-40H
InChIKeyKACGIWVGPPKDJN-UHFFFAOYSA-N
XLogP16.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzofuran-1-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602956
4-(3-dibenzofuran-3-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171603325
4-[4-(4-dibenzofuran-3-ylnaphthalen-1-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603662
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-(2-dibenzofuran-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603052
4-(2-dibenzofuran-3-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171601905
4-[3-dibenzofuran-2-yl-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171584830
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-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171583095
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601926
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)pyrimidine
CID 171603049
4-(3-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603263

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (CID 171602598) is 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5oc6ccccc6c45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.
What is the InChIKey of 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is KACGIWVGPPKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2O/c1-4-19-42(20-5-1)62-64-57(43-34-35-53-52-27-12-14-31-55(52)63(56(53)39-43,47-22-6-2-7-23-47)48-24-8-3-9-25-48)40-58(65-62)46-37-44(50-29-16-21-41-18-10-11-26-49(41)50)36-45(38-46)51-30-17-33-60-61(51)54-28-13-15-32-59(54)66-60/h1-40H.
What are the key properties of 4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 841.03 g/mol, XLogP of 16.23, 7 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-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).