4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine

C53H36N2O — CID 176794939

IUPAC4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-25-14-22-40(50(45)44-30-35-19-9-10-20-36(35)31-46(44)53)37-27-38(41-23-13-24-43-42-21-11-12-26-49(42)56-51(41)43)29-39(28-37)48-32-47(33-15-5-3-6-16-33)54-52(55-48)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyMQYJNFWXKZAZAM-UHFFFAOYSA-N
MW716.88 g/mol
LogP14.17
Rot. Bonds5

About 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 176794939) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID176794939
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-25-14-22-40(50(45)44-30-35-19-9-10-20-36(35)31-46(44)53)37-27-38(41-23-13-24-43-42-21-11-12-26-49(42)56-51(41)43)29-39(28-37)48-32-47(33-15-5-3-6-16-33)54-52(55-48)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyMQYJNFWXKZAZAM-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-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
4-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281
4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
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-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
CID 176794901
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-yl)phenyl]-2-phenylpyrimidine
CID 176793434
4-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421279
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine (CID 176794939) is 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4oc4ccccc45)c3)cccc21.
What is the InChIKey of 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is MQYJNFWXKZAZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)45-25-14-22-40(50(45)44-30-35-19-9-10-20-36(35)31-46(44)53)37-27-38(41-23-13-24-43-42-21-11-12-26-49(42)56-51(41)43)29-39(28-37)48-32-47(33-15-5-3-6-16-33)54-52(55-48)34-17-7-4-8-18-34/h3-32H,1-2H3.
What are the key properties of 4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine 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-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 176794939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).