4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine

C57H40N2O — CID 171603914

IUPAC4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4ccc5c(c4)C(C)(c4ccccc4)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C57H40N2O/c1-56(2)46-20-10-8-18-43(46)54-44(19-13-22-48(54)56)55-58-50(36-26-24-35(25-27-36)37-29-31-53-45(32-37)42-17-9-12-23-52(42)60-53)34-51(59-55)38-28-30-41-40-16-7-11-21-47(40)57(3,49(41)33-38)39-14-5-4-6-15-39/h4-34H,1-3H3
InChIKeyHXGUKQFELIOVCA-UHFFFAOYSA-N
MW768.96 g/mol
LogP14.69
Rot. Bonds5

About 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine

4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine (PubChem CID 171603914) has the molecular formula C57H40N2O and a molecular weight of 768.96 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine
PubChem CID171603914
Molecular FormulaC57H40N2O
Molecular Weight768.96 g/mol
Exact Mass768.31
IUPAC Name4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4ccc5c(c4)C(C)(c4ccccc4)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C57H40N2O/c1-56(2)46-20-10-8-18-43(46)54-44(19-13-22-48(54)56)55-58-50(36-26-24-35(25-27-36)37-29-31-53-45(32-37)42-17-9-12-23-52(42)60-53)34-51(59-55)38-28-30-41-40-16-7-11-21-47(40)57(3,49(41)33-38)39-14-5-4-6-15-39/h4-34H,1-3H3
InChIKeyHXGUKQFELIOVCA-UHFFFAOYSA-N
XLogP14.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602804
4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603989
4,6-bis(3-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 126543799
4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171603366
4-(3-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601950
4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602681
2-dibenzofuran-3-yl-4,6-diphenylpyrimidine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 158848714
4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603712
4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603789
4-(4-dibenzofuran-3-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603427
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829
4-dibenzofuran-3-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171603523

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine (CID 171603914) is 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc(-c4ccc5c(c4)C(C)(c4ccccc4)c4ccccc4-5)n3)cccc21.
What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine?
The InChIKey is HXGUKQFELIOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O/c1-56(2)46-20-10-8-18-43(46)54-44(19-13-22-48(54)56)55-58-50(36-26-24-35(25-27-36)37-29-31-53-45(32-37)42-17-9-12-23-52(42)60-53)34-51(59-55)38-28-30-41-40-16-7-11-21-47(40)57(3,49(41)33-38)39-14-5-4-6-15-39/h4-34H,1-3H3.
What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine?
4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine has a molecular weight of 768.96 g/mol, XLogP of 14.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 171603914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).