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

C41H25N3 — CID 130264340

IUPAC4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C41H25N3/c1-2-7-31(8-3-1)41-43-37(27-15-13-26(14-16-27)36-25-42-24-32-9-4-5-12-33(32)36)23-38(44-41)34-21-19-30-18-17-28-10-6-11-29-20-22-35(34)40(30)39(28)29/h1-25H
InChIKeyWGPLXITUIPJRBT-UHFFFAOYSA-N
MW559.67 g/mol
LogP10.59
Rot. Bonds4

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

4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline (PubChem CID 130264340) has the molecular formula C41H25N3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
PubChem CID130264340
Molecular FormulaC41H25N3
Molecular Weight559.67 g/mol
Exact Mass559.20
IUPAC Name4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C41H25N3/c1-2-7-31(8-3-1)41-43-37(27-15-13-26(14-16-27)36-25-42-24-32-9-4-5-12-33(32)36)23-38(44-41)34-21-19-30-18-17-28-10-6-11-29-20-22-35(34)40(30)39(28)29/h1-25H
InChIKeyWGPLXITUIPJRBT-UHFFFAOYSA-N
XLogP10.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 510.59
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-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
2-phenyl-4-(5-phenylnaphthalen-1-yl)-6-(6-pyren-1-ylnaphthalen-2-yl)pyrimidine
CID 170188933
4-[4-(4-methyl-3-pyridinyl)phenyl]-2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidine;2-phenyl-4-(4-pyren-1-ylphenyl)-6-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine;4-[4-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;2-[4-[2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 160785074
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314069
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
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314073
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
2-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]quinazoline
CID 130263647

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline?
The IUPAC name of 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline (CID 130264340) is 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline.
What is the SMILES notation for 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline?
The canonical SMILES for 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.
What is the InChIKey of 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline?
The InChIKey is WGPLXITUIPJRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3/c1-2-7-31(8-3-1)41-43-37(27-15-13-26(14-16-27)36-25-42-24-32-9-4-5-12-33(32)36)23-38(44-41)34-21-19-30-18-17-28-10-6-11-29-20-22-35(34)40(30)39(28)29/h1-25H.
What are the key properties of 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline?
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline has a molecular weight of 559.67 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline is sourced from PubChem (CID 130264340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).