4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine

C40H26N4 — CID 71273255

IUPAC4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccccc4-c4ccncn4)c4ccccc34)c3ccccc23)c(-c2ccncn2)c1
InChIInChI=1S/C40H26N4/c1-3-11-29-27(9-1)33(31-13-5-7-15-37(31)39-21-23-41-25-43-39)17-19-35(29)36-20-18-34(28-10-2-4-12-30(28)36)32-14-6-8-16-38(32)40-22-24-42-26-44-40/h1-26H
InChIKeyKTMFTMQIQZZHQI-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine

4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine (PubChem CID 71273255) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine
PubChem CID71273255
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccccc4-c4ccncn4)c4ccccc34)c3ccccc23)c(-c2ccncn2)c1
InChIInChI=1S/C40H26N4/c1-3-11-29-27(9-1)33(31-13-5-7-15-37(31)39-21-23-41-25-43-39)17-19-35(29)36-20-18-34(28-10-2-4-12-30(28)36)32-14-6-8-16-38(32)40-22-24-42-26-44-40/h1-26H
InChIKeyKTMFTMQIQZZHQI-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-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine?
The IUPAC name of 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine (CID 71273255) is 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine?
The canonical SMILES for 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3ccc(-c4ccccc4-c4ccncn4)c4ccccc34)c3ccccc23)c(-c2ccncn2)c1.
What is the InChIKey of 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine?
The InChIKey is KTMFTMQIQZZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-3-11-29-27(9-1)33(31-13-5-7-15-37(31)39-21-23-41-25-43-39)17-19-35(29)36-20-18-34(28-10-2-4-12-30(28)36)32-14-6-8-16-38(32)40-22-24-42-26-44-40/h1-26H.
What are the key properties of 4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine?
4-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine 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-[2-[4-[4-(2-pyrimidin-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]pyrimidine is sourced from PubChem (CID 71273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).