2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine

C52H32N2 — CID 170188933

IUPAC2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)cc(-c3cccc4c(-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C52H32N2/c1-3-10-33(11-4-1)42-16-8-18-45-44(42)17-9-19-46(45)49-32-48(53-52(54-49)37-12-5-2-6-13-37)41-25-23-38-30-40(24-22-39(38)31-41)43-28-26-36-21-20-34-14-7-15-35-27-29-47(43)51(36)50(34)35/h1-32H
InChIKeyOTHZUTFQAFBYBO-UHFFFAOYSA-N
MW684.84 g/mol
LogP14.02
Rot. Bonds5

About 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine

2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine (PubChem CID 170188933) has the molecular formula C52H32N2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
PubChem CID170188933
Molecular FormulaC52H32N2
Molecular Weight684.84 g/mol
Exact Mass684.26
IUPAC Name2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)cc(-c3cccc4c(-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C52H32N2/c1-3-10-33(11-4-1)42-16-8-18-45-44(42)17-9-19-46(45)49-32-48(53-52(54-49)37-12-5-2-6-13-37)41-25-23-38-30-40(24-22-39(38)31-41)43-28-26-36-21-20-34-14-7-15-35-27-29-47(43)51(36)50(34)35/h1-32H
InChIKeyOTHZUTFQAFBYBO-UHFFFAOYSA-N
XLogP14.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-naphthalen-2-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 170188925
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 177076674
4-naphthalen-1-yl-6-naphthalen-2-yl-2-[4-[5-[4-(4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 122447956
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(5-phenylnaphthalen-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 177076865
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-phenyl-4-(5-phenyl-7H-benzo[7]annulen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 176632419
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2-(7-naphthalen-2-ylnaphthalen-2-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 177076820
4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
4-[4-[1-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168756476

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine (CID 170188933) is 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine is c1ccc(-c2nc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)cc(-c3cccc4c(-c5ccccc5)cccc34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?
The InChIKey is OTHZUTFQAFBYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2/c1-3-10-33(11-4-1)42-16-8-18-45-44(42)17-9-19-46(45)49-32-48(53-52(54-49)37-12-5-2-6-13-37)41-25-23-38-30-40(24-22-39(38)31-41)43-28-26-36-21-20-34-14-7-15-35-27-29-47(43)51(36)50(34)35/h1-32H.
What are the key properties of 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine?
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine has a molecular weight of 684.84 g/mol, XLogP of 14.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 170188933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).