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

C61H42N2O — CID 171582882

IUPAC4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C61H42N2O/c1-61(2)53-28-13-11-24-52(53)58-50(26-16-29-54(58)61)47-21-9-10-22-48(47)56-38-55(62-60(63-56)42-19-7-4-8-20-42)45-36-43(41-33-31-40(32-34-41)39-17-5-3-6-18-39)35-44(37-45)46-25-15-27-51-49-23-12-14-30-57(49)64-59(46)51/h3-38H,1-2H3
InChIKeyJHJPLOLKOUSHGJ-UHFFFAOYSA-N
MW819.02 g/mol
LogP16.35
Rot. Bonds7

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

4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171582882) has the molecular formula C61H42N2O and a molecular weight of 819.02 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID171582882
Molecular FormulaC61H42N2O
Molecular Weight819.02 g/mol
Exact Mass818.33
IUPAC Name4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C61H42N2O/c1-61(2)53-28-13-11-24-52(53)58-50(26-16-29-54(58)61)47-21-9-10-22-48(47)56-38-55(62-60(63-56)42-19-7-4-8-20-42)45-36-43(41-33-31-40(32-34-41)39-17-5-3-6-18-39)35-44(37-45)46-25-15-27-51-49-23-12-14-30-57(49)64-59(46)51/h3-38H,1-2H3
InChIKeyJHJPLOLKOUSHGJ-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-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584080
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583445
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171582874
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-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 171583925
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448
4-(3-dibenzofuran-2-yl-5-naphthalen-2-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171583955
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171584972
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-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 176794939

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 171582882) is 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is JHJPLOLKOUSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2O/c1-61(2)53-28-13-11-24-52(53)58-50(26-16-29-54(58)61)47-21-9-10-22-48(47)56-38-55(62-60(63-56)42-19-7-4-8-20-42)45-36-43(41-33-31-40(32-34-41)39-17-5-3-6-18-39)35-44(37-45)46-25-15-27-51-49-23-12-14-30-57(49)64-59(46)51/h3-38H,1-2H3.
What are the key properties of 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-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-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171582882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).