2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine

C32H23ClN4 — CID 90243962

IUPAC2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine
SMILESClc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)c1
InChIInChI=1S/C32H23ClN4/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25/h1-11,13-21,25H,12H2
InChIKeyHSZBJBGFGDBQGZ-UHFFFAOYSA-N
MW499.02 g/mol
LogP8.19
Rot. Bonds5

About 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine

2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 90243962) has the molecular formula C32H23ClN4 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine
PubChem CID90243962
Molecular FormulaC32H23ClN4
Molecular Weight499.02 g/mol
Exact Mass498.16
IUPAC Name2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine
SMILESClc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)c1
InChIInChI=1S/C32H23ClN4/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25/h1-11,13-21,25H,12H2
InChIKeyHSZBJBGFGDBQGZ-UHFFFAOYSA-N
XLogP8.19
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine (CID 90243962) is 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine is Clc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)c1.
What is the InChIKey of 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is HSZBJBGFGDBQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN4/c33-28-20-26(22-14-16-23(17-15-22)29-13-7-8-18-34-29)19-27(21-28)32-36-30(24-9-3-1-4-10-24)35-31(37-32)25-11-5-2-6-12-25/h1-11,13-21,25H,12H2.
What are the key properties of 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine?
2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 499.02 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-pyridin-2-ylphenyl)phenyl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 90243962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).