4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine

C53H33N3O — CID 154949903

IUPAC4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C53H33N3O/c1-2-10-37(11-3-1)53-55-49(39-22-23-47-46-16-8-9-17-51(46)57-52(47)32-39)33-50(56-53)42-29-40(35-20-18-34(19-21-35)36-24-26-54-27-25-36)28-41(30-42)48-31-38-12-4-5-13-43(38)44-14-6-7-15-45(44)48/h1-33H
InChIKeyIGNHWIXTKWTWKK-UHFFFAOYSA-N
MW727.87 g/mol
LogP14.08
Rot. Bonds6

About 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine

4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine (PubChem CID 154949903) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine
PubChem CID154949903
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C53H33N3O/c1-2-10-37(11-3-1)53-55-49(39-22-23-47-46-16-8-9-17-51(46)57-52(47)32-39)33-50(56-53)42-29-40(35-20-18-34(19-21-35)36-24-26-54-27-25-36)28-41(30-42)48-31-38-12-4-5-13-43(38)44-14-6-7-15-45(44)48/h1-33H
InChIKeyIGNHWIXTKWTWKK-UHFFFAOYSA-N
XLogP14.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-4,6-diphenylpyridine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-2,6-diphenylpyrimidine
CID 157458923
4-dibenzofuran-2-yl-6-(3-dibenzofuran-2-yl-5-pyridin-4-ylphenyl)-2-phenylpyrimidine
CID 154949936
4-dibenzofuran-3-yl-6-[4-(3,5-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 138659621
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130262793
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 171582598
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-(3-dibenzofuran-3-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171583452
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 171583122
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzofuran-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzofuran-3-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
CID 158640831
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 171583004
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171584875

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine (CID 154949903) is 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The InChIKey is IGNHWIXTKWTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-2-10-37(11-3-1)53-55-49(39-22-23-47-46-16-8-9-17-51(46)57-52(47)32-39)33-50(56-53)42-29-40(35-20-18-34(19-21-35)36-24-26-54-27-25-36)28-41(30-42)48-31-38-12-4-5-13-43(38)44-14-6-7-15-45(44)48/h1-33H.
What are the key properties of 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine?
4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine has a molecular weight of 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 154949903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).