4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine

C61H42N2O — CID 171585452

IUPAC4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2O/c1-61(2)53-29-16-26-48(40-19-8-4-9-20-40)58(53)52-32-31-44(37-54(52)61)55-38-56(63-60(62-55)41-21-10-5-11-22-41)47-35-45(43-24-14-23-42(33-43)39-17-6-3-7-18-39)34-46(36-47)49-27-15-28-51-50-25-12-13-30-57(50)64-59(49)51/h3-38H,1-2H3
InChIKeyYWXKYJMBNRJIST-UHFFFAOYSA-N
MW819.02 g/mol
LogP16.35
Rot. Bonds7

About 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine

4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171585452) has the molecular formula C61H42N2O and a molecular weight of 819.02 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171585452
Molecular FormulaC61H42N2O
Molecular Weight819.02 g/mol
Exact Mass818.33
IUPAC Name4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2O/c1-61(2)53-29-16-26-48(40-19-8-4-9-20-40)58(53)52-32-31-44(37-54(52)61)55-38-56(63-60(62-55)41-21-10-5-11-22-41)47-35-45(43-24-14-23-42(33-43)39-17-6-3-7-18-39)34-46(36-47)49-27-15-28-51-50-25-12-13-30-57(50)64-59(49)51/h3-38H,1-2H3
InChIKeyYWXKYJMBNRJIST-UHFFFAOYSA-N
XLogP16.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 160795004
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584080
4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 176794939
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
2-dibenzofuran-4-yl-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614151
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583445
4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 159545616
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585138
4-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171585452) is 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(C)c2cc(-c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is YWXKYJMBNRJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2O/c1-61(2)53-29-16-26-48(40-19-8-4-9-20-40)58(53)52-32-31-44(37-54(52)61)55-38-56(63-60(62-55)41-21-10-5-11-22-41)47-35-45(43-24-14-23-42(33-43)39-17-6-3-7-18-39)34-46(36-47)49-27-15-28-51-50-25-12-13-30-57(50)64-59(49)51/h3-38H,1-2H3.
What are the key properties of 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 819.02 g/mol, XLogP of 16.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).