2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline

C52H32N4O — CID 164945027

IUPAC2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6ccc7ccncc7c6n5)cc4)cc3)cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C52H32N4O/c1-2-6-41(7-3-1)52-55-47(31-48(56-52)39-21-14-35(15-22-39)42-25-27-50-44(30-42)43-8-4-5-9-49(43)57-50)38-19-12-34(13-20-38)33-10-17-37(18-11-33)46-26-24-40-23-16-36-28-29-53-32-45(36)51(40)54-46/h1-32H
InChIKeyNMPJGJAUGPTLEC-UHFFFAOYSA-N
MW728.86 g/mol
LogP13.47
Rot. Bonds6

About 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline

2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline (PubChem CID 164945027) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline
PubChem CID164945027
Molecular FormulaC52H32N4O
Molecular Weight728.86 g/mol
Exact Mass728.26
IUPAC Name2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6ccc7ccncc7c6n5)cc4)cc3)cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C52H32N4O/c1-2-6-41(7-3-1)52-55-47(31-48(56-52)39-21-14-35(15-22-39)42-25-27-50-44(30-42)43-8-4-5-9-49(43)57-50)38-19-12-34(13-20-38)33-10-17-37(18-11-33)46-26-24-40-23-16-36-28-29-53-32-45(36)51(40)54-46/h1-32H
InChIKeyNMPJGJAUGPTLEC-UHFFFAOYSA-N
XLogP13.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 513.47
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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Related Compounds

2-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
CID 90050213
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
4-dibenzofuran-2-yl-6-(3-dibenzofuran-2-yl-5-pyridin-4-ylphenyl)-2-phenylpyrimidine
CID 154949936
4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262931
4-(4-dibenzofuran-2-ylphenyl)-6-(4-phenylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262345
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171585089
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-(4-dibenzofuran-2-ylphenyl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline?
The IUPAC name of 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline (CID 164945027) is 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline.
What is the SMILES notation for 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline?
The canonical SMILES for 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc6ccc7ccncc7c6n5)cc4)cc3)cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline?
The InChIKey is NMPJGJAUGPTLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-2-6-41(7-3-1)52-55-47(31-48(56-52)39-21-14-35(15-22-39)42-25-27-50-44(30-42)43-8-4-5-9-49(43)57-50)38-19-12-34(13-20-38)33-10-17-37(18-11-33)46-26-24-40-23-16-36-28-29-53-32-45(36)51(40)54-46/h1-32H.
What are the key properties of 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline?
2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline has a molecular weight of 728.86 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-1,9-phenanthroline is sourced from PubChem (CID 164945027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).