3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

C40H26N4 — CID 58322605

IUPAC3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cnc5ccccc5c4)cc3)nc(-c3ccc(-c4cnc5ccccc5c4)cc3)n2)cc1
InChIInChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-27(15-19-30)34-22-32-10-4-6-12-36(32)41-25-34)44-40(43-38)31-20-16-28(17-21-31)35-23-33-11-5-7-13-37(33)42-26-35/h1-26H
InChIKeyUFSHEBGUPNMANP-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322605) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
PubChem CID58322605
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cnc5ccccc5c4)cc3)nc(-c3ccc(-c4cnc5ccccc5c4)cc3)n2)cc1
InChIInChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-27(15-19-30)34-22-32-10-4-6-12-36(32)41-25-34)44-40(43-38)31-20-16-28(17-21-31)35-23-33-11-5-7-13-37(33)42-26-35/h1-26H
InChIKeyUFSHEBGUPNMANP-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 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322605) is 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4cnc5ccccc5c4)cc3)nc(-c3ccc(-c4cnc5ccccc5c4)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is UFSHEBGUPNMANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-2-8-29(9-3-1)38-24-39(30-18-14-27(15-19-30)34-22-32-10-4-6-12-36(32)41-25-34)44-40(43-38)31-20-16-28(17-21-31)35-23-33-11-5-7-13-37(33)42-26-35/h1-26H.
What are the key properties of 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-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 3-[4-[4-phenyl-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).