2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline

C40H24N4 — CID 130263647

IUPAC2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ncc5ccccc5n4)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C40H24N4/c1-2-7-29(8-3-1)40-43-35(25-13-17-30(18-14-25)39-41-24-31-9-4-5-12-34(31)42-39)23-36(44-40)32-21-19-28-16-15-26-10-6-11-27-20-22-33(32)38(28)37(26)27/h1-24H
InChIKeyPNVHYZWKDJPZOT-UHFFFAOYSA-N
MW560.66 g/mol
LogP9.99
Rot. Bonds4

About 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline

2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline (PubChem CID 130263647) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline.

Molecular Properties

Compound Name2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline
PubChem CID130263647
Molecular FormulaC40H24N4
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4ncc5ccccc5n4)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C40H24N4/c1-2-7-29(8-3-1)40-43-35(25-13-17-30(18-14-25)39-41-24-31-9-4-5-12-34(31)42-39)23-36(44-40)32-21-19-28-16-15-26-10-6-11-27-20-22-33(32)38(28)37(26)27/h1-24H
InChIKeyPNVHYZWKDJPZOT-UHFFFAOYSA-N
XLogP9.99
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 170188933
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenylquinazoline
CID 158733567
4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264047
2-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000154
2-[3-(2,6-diphenylpyrimidin-4-yl)pyren-1-yl]-4-(3-phenylphenyl)quinazoline
CID 118640884
4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
CID 130271332
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
2-[4-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797123

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline?
The IUPAC name of 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline (CID 130263647) is 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline.
What is the SMILES notation for 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline?
The canonical SMILES for 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline is c1ccc(-c2nc(-c3ccc(-c4ncc5ccccc5n4)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.
What is the InChIKey of 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline?
The InChIKey is PNVHYZWKDJPZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c1-2-7-29(8-3-1)40-43-35(25-13-17-30(18-14-25)39-41-24-31-9-4-5-12-34(31)42-39)23-36(44-40)32-21-19-28-16-15-26-10-6-11-27-20-22-33(32)38(28)37(26)27/h1-24H.
What are the key properties of 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline?
2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline has a molecular weight of 560.66 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline is sourced from PubChem (CID 130263647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).