4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

C53H36N2O — CID 176794009

IUPAC4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-23-12-22-43(50(45)44-30-37-15-6-7-16-38(37)31-46(44)53)48-32-47(54-52(55-48)35-13-4-3-5-14-35)34-27-25-33(26-28-34)36-17-10-18-39(29-36)40-20-11-21-42-41-19-8-9-24-49(41)56-51(40)42/h3-32H,1-2H3
InChIKeyRJFVAOZJCYNJBE-UHFFFAOYSA-N
MW716.88 g/mol
LogP14.17
Rot. Bonds5

About 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176794009) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
PubChem CID176794009
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-23-12-22-43(50(45)44-30-37-15-6-7-16-38(37)31-46(44)53)48-32-47(54-52(55-48)35-13-4-3-5-14-35)34-27-25-33(26-28-34)36-17-10-18-39(29-36)40-20-11-21-42-41-19-8-9-24-49(41)56-51(40)42/h3-32H,1-2H3
InChIKeyRJFVAOZJCYNJBE-UHFFFAOYSA-N
XLogP14.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281
4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 176794939
4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795036
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
CID 176794901
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176795349
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176794009) is 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is RJFVAOZJCYNJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)45-23-12-22-43(50(45)44-30-37-15-6-7-16-38(37)31-46(44)53)48-32-47(54-52(55-48)35-13-4-3-5-14-35)34-27-25-33(26-28-34)36-17-10-18-39(29-36)40-20-11-21-42-41-19-8-9-24-49(41)56-51(40)42/h3-32H,1-2H3.
What are the key properties of 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 716.88 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176794009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).