4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine

C52H32N2O — CID 167250398

IUPAC4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)cc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H32N2O/c1-3-13-33(14-4-1)38-27-39(36-24-26-50-46(30-36)43-21-11-12-22-49(43)55-50)29-40(28-38)47-32-48(54-52(53-47)35-16-5-2-6-17-35)51-42-20-10-8-18-37(42)31-45-41-19-9-7-15-34(41)23-25-44(45)51/h1-32H
InChIKeyJIEJJKQLFHBDHY-UHFFFAOYSA-N
MW700.84 g/mol
LogP14.17
Rot. Bonds5

About 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine

4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 167250398) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID167250398
Molecular FormulaC52H32N2O
Molecular Weight700.84 g/mol
Exact Mass700.25
IUPAC Name4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)cc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H32N2O/c1-3-13-33(14-4-1)38-27-39(36-24-26-50-46(30-36)43-21-11-12-22-49(43)55-50)29-40(28-38)47-32-48(54-52(53-47)35-16-5-2-6-17-35)51-42-20-10-8-18-37(42)31-45-41-19-9-7-15-34(41)23-25-44(45)51/h1-32H
InChIKeyJIEJJKQLFHBDHY-UHFFFAOYSA-N
XLogP14.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine
CID 171583494
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-dibenzofuran-2-yl-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 153316090
4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583028
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583329
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583020
4-dibenzofuran-2-yl-2,6-bis(3,5-diphenylphenyl)pyridine;2-[3-(4-dibenzofuran-2-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(4-dibenzofuran-2-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 159186789
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 167250398) is 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)cc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is JIEJJKQLFHBDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-3-13-33(14-4-1)38-27-39(36-24-26-50-46(30-36)43-21-11-12-22-49(43)55-50)29-40(28-38)47-32-48(54-52(53-47)35-16-5-2-6-17-35)51-42-20-10-8-18-37(42)31-45-41-19-9-7-15-34(41)23-25-44(45)51/h1-32H.
What are the key properties of 4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine has a molecular weight of 700.84 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-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 167250398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).