4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

C40H26N4 — CID 58322621

IUPAC4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-28(15-19-30)36-26-41-25-32-10-4-5-11-33(32)36)44-40(43-38)31-20-16-27(17-21-31)34-22-23-42-37-13-7-6-12-35(34)37/h1-26H
InChIKeyYJPMJBNNQOHHOD-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322621) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
PubChem CID58322621
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-28(15-19-30)36-26-41-25-32-10-4-5-11-33(32)36)44-40(43-38)31-20-16-27(17-21-31)34-22-23-42-37-13-7-6-12-35(34)37/h1-26H
InChIKeyYJPMJBNNQOHHOD-UHFFFAOYSA-N
XLogP9.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 58322621) is 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is YJPMJBNNQOHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-28(15-19-30)36-26-41-25-32-10-4-5-11-33(32)36)44-40(43-38)31-20-16-27(17-21-31)34-22-23-42-37-13-7-6-12-35(34)37/h1-26H.
What are the key properties of 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?
4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline has a molecular weight of 562.68 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).