2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C39H29N5 — CID 146385686

IUPAC2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1ccc(C)c(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C39H29N5/c1-26-14-15-27(2)35(22-26)33-23-32(28-16-18-31(19-17-28)36-40-20-9-21-41-36)24-34(25-33)39-43-37(29-10-5-3-6-11-29)42-38(44-39)30-12-7-4-8-13-30/h3-25H,1-2H3
InChIKeySUBJYXRIMOCVFJ-UHFFFAOYSA-N
MW567.70 g/mol
LogP9.28
Rot. Bonds6

About 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146385686) has the molecular formula C39H29N5 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID146385686
Molecular FormulaC39H29N5
Molecular Weight567.70 g/mol
Exact Mass567.24
IUPAC Name2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1ccc(C)c(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C39H29N5/c1-26-14-15-27(2)35(22-26)33-23-32(28-16-18-31(19-17-28)36-40-20-9-21-41-36)24-34(25-33)39-43-37(29-10-5-3-6-11-29)42-38(44-39)30-12-7-4-8-13-30/h3-25H,1-2H3
InChIKeySUBJYXRIMOCVFJ-UHFFFAOYSA-N
XLogP9.28
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146385686) is 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is Cc1ccc(C)c(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SUBJYXRIMOCVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5/c1-26-14-15-27(2)35(22-26)33-23-32(28-16-18-31(19-17-28)36-40-20-9-21-41-36)24-34(25-33)39-43-37(29-10-5-3-6-11-29)42-38(44-39)30-12-7-4-8-13-30/h3-25H,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 567.70 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146385686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).