6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine

C35H25BrN8 — CID 68587492

IUPAC6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine
SMILESCc1cc(C2=NC(c3cccc(-c4ccccn4)n3)=NC(c3cccc(-c4ccccn4)n3)N2c2ccccn2)ccc1Br
InChIInChI=1S/C35H25BrN8/c1-23-22-24(17-18-25(23)36)34-42-33(30-14-8-12-28(40-30)26-10-2-5-19-37-26)43-35(44(34)32-16-4-7-21-39-32)31-15-9-13-29(41-31)27-11-3-6-20-38-27/h2-22,35H,1H3
InChIKeyKWAAEMGPWWXNLG-UHFFFAOYSA-N
MW637.55 g/mol
LogP7.48
Rot. Bonds6

About 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine

6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine (PubChem CID 68587492) has the molecular formula C35H25BrN8 and a molecular weight of 637.55 g/mol. Its IUPAC name is 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine.

Molecular Properties

Compound Name6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine
PubChem CID68587492
Molecular FormulaC35H25BrN8
Molecular Weight637.55 g/mol
Exact Mass636.14
IUPAC Name6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine
SMILESCc1cc(C2=NC(c3cccc(-c4ccccn4)n3)=NC(c3cccc(-c4ccccn4)n3)N2c2ccccn2)ccc1Br
InChIInChI=1S/C35H25BrN8/c1-23-22-24(17-18-25(23)36)34-42-33(30-14-8-12-28(40-30)26-10-2-5-19-37-26)43-35(44(34)32-16-4-7-21-39-32)31-15-9-13-29(41-31)27-11-3-6-20-38-27/h2-22,35H,1H3
InChIKeyKWAAEMGPWWXNLG-UHFFFAOYSA-N
XLogP7.48
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine?
The IUPAC name of 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine (CID 68587492) is 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine.
What is the SMILES notation for 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine?
The canonical SMILES for 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine is Cc1cc(C2=NC(c3cccc(-c4ccccn4)n3)=NC(c3cccc(-c4ccccn4)n3)N2c2ccccn2)ccc1Br.
What is the InChIKey of 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine?
The InChIKey is KWAAEMGPWWXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrN8/c1-23-22-24(17-18-25(23)36)34-42-33(30-14-8-12-28(40-30)26-10-2-5-19-37-26)43-35(44(34)32-16-4-7-21-39-32)31-15-9-13-29(41-31)27-11-3-6-20-38-27/h2-22,35H,1H3.
What are the key properties of 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine?
6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine has a molecular weight of 637.55 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-methylphenyl)-1-pyridin-2-yl-2,4-bis(6-pyridin-2-yl-2-pyridinyl)-2H-1,3,5-triazine is sourced from PubChem (CID 68587492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).