4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline

C52H32N4 — CID 118314073

IUPAC4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7ccccc7-c7ccncc7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H32N4/c1-2-9-33(10-3-1)42-21-17-35-20-24-46-43(22-18-36-19-23-45(42)50(35)51(36)46)37-12-8-13-38(29-37)52-55-48(44-16-7-6-14-40(44)34-25-27-53-28-26-34)30-49(56-52)47-32-54-31-39-11-4-5-15-41(39)47/h1-32H
InChIKeyXPHUJBLSLSOAOQ-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.32
Rot. Bonds6

About 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline

4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline (PubChem CID 118314073) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
PubChem CID118314073
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7ccccc7-c7ccncc7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C52H32N4/c1-2-9-33(10-3-1)42-21-17-35-20-24-46-43(22-18-36-19-23-45(42)50(35)51(36)46)37-12-8-13-38(29-37)52-55-48(44-16-7-6-14-40(44)34-25-27-53-28-26-34)30-49(56-52)47-32-54-31-39-11-4-5-15-41(39)47/h1-32H
InChIKeyXPHUJBLSLSOAOQ-UHFFFAOYSA-N
XLogP13.32
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 513.32
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-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314069
4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 118313945
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
2-naphthalen-1-yl-4-[6-[4-naphthalen-1-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146230593
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
3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
CID 118314083
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(8-phenylnaphthalen-1-yl)-6-(2-phenylphenyl)pyrimidine
CID 177076732
2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile
CID 158049523
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The IUPAC name of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline (CID 118314073) is 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7ccccc7-c7ccncc7)cc(-c7cncc8ccccc78)n6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
The InChIKey is XPHUJBLSLSOAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-9-33(10-3-1)42-21-17-35-20-24-46-43(22-18-36-19-23-45(42)50(35)51(36)46)37-12-8-13-38(29-37)52-55-48(44-16-7-6-14-40(44)34-25-27-53-28-26-34)30-49(56-52)47-32-54-31-39-11-4-5-15-41(39)47/h1-32H.
What are the key properties of 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline?
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline has a molecular weight of 712.86 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 118314073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).