2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

C46H28N4O — CID 90049951

IUPAC2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C46H28N4O/c1-2-9-33(10-3-1)46-49-40(30-20-18-29(19-21-30)36-15-7-16-38-37-14-4-5-17-42(37)51-45(36)38)28-41(50-46)35-12-6-11-34(27-35)39-25-24-32-23-22-31-13-8-26-47-43(31)44(32)48-39/h1-28H
InChIKeyPBIPRUJVDSAPKG-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.81
Rot. Bonds5

About 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 90049951) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
PubChem CID90049951
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C46H28N4O/c1-2-9-33(10-3-1)46-49-40(30-20-18-29(19-21-30)36-15-7-16-38-37-14-4-5-17-42(37)51-45(36)38)28-41(50-46)35-12-6-11-34(27-35)39-25-24-32-23-22-31-13-8-26-47-43(31)44(32)48-39/h1-28H
InChIKeyPBIPRUJVDSAPKG-UHFFFAOYSA-N
XLogP11.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 90049951) is 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is PBIPRUJVDSAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-2-9-33(10-3-1)46-49-40(30-20-18-29(19-21-30)36-15-7-16-38-37-14-4-5-17-42(37)51-45(36)38)28-41(50-46)35-12-6-11-34(27-35)39-25-24-32-23-22-31-13-8-26-47-43(31)44(32)48-39/h1-28H.
What are the key properties of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 652.76 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90049951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).