4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine

C49H31N3 — CID 130264041

IUPAC4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-5-32(6-3-1)33-9-15-37(16-10-33)45-31-46(52-49(51-45)42-21-11-34(12-22-42)35-27-29-50-30-28-35)38-17-13-36(14-18-38)43-25-23-41-20-19-39-7-4-8-40-24-26-44(43)48(41)47(39)40/h1-31H
InChIKeyNWHWZXPIULGRMR-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.77
Rot. Bonds6

About 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine

4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130264041) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130264041
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-5-32(6-3-1)33-9-15-37(16-10-33)45-31-46(52-49(51-45)42-21-11-34(12-22-42)35-27-29-50-30-28-35)38-17-13-36(14-18-38)43-25-23-41-20-19-39-7-4-8-40-24-26-44(43)48(41)47(39)40/h1-31H
InChIKeyNWHWZXPIULGRMR-UHFFFAOYSA-N
XLogP12.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130265097
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
2-(4-fluoranthen-3-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130264165
2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130264412
4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine;4-(3-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 161251604
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 170188933
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264805
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine (CID 130264041) is 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4ccc(-c5ccncc5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is NWHWZXPIULGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-5-32(6-3-1)33-9-15-37(16-10-33)45-31-46(52-49(51-45)42-21-11-34(12-22-42)35-27-29-50-30-28-35)38-17-13-36(14-18-38)43-25-23-41-20-19-39-7-4-8-40-24-26-44(43)48(41)47(39)40/h1-31H.
What are the key properties of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine?
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 661.81 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130264041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).