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

C43H27N3 — CID 130263646

IUPAC2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-5-36(6-3-1)43-45-39(31-13-9-28(10-14-31)29-23-25-44-26-24-29)27-40(46-43)32-15-11-30(12-16-32)37-21-19-35-18-17-33-7-4-8-34-20-22-38(37)42(35)41(33)34/h1-27H
InChIKeyJFDMNZKJIMQXJT-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.10
Rot. Bonds5

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

2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130263646) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130263646
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-5-36(6-3-1)43-45-39(31-13-9-28(10-14-31)29-23-25-44-26-24-29)27-40(46-43)32-15-11-30(12-16-32)37-21-19-35-18-17-33-7-4-8-34-20-22-38(37)42(35)41(33)34/h1-27H
InChIKeyJFDMNZKJIMQXJT-UHFFFAOYSA-N
XLogP11.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 511.10
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

4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
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
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264805
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 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130263646) is 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is JFDMNZKJIMQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-5-36(6-3-1)43-45-39(31-13-9-28(10-14-31)29-23-25-44-26-24-29)27-40(46-43)32-15-11-30(12-16-32)37-21-19-35-18-17-33-7-4-8-34-20-22-38(37)42(35)41(33)34/h1-27H.
What are the key properties of 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 585.71 g/mol, XLogP of 11.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130263646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).