5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline

C39H24BrN5 — CID 155195932

IUPAC5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-33-22-31(34-9-3-11-36-35(34)10-5-19-42-36)21-32(23-33)39-44-37(27-15-12-26(13-16-27)30-8-4-18-41-24-30)43-38(45-39)29-17-14-25-6-1-2-7-28(25)20-29/h1-24H
InChIKeyHYCSRZHDRRBGNU-UHFFFAOYSA-N
MW642.56 g/mol
LogP10.07
Rot. Bonds5

About 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline

5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 155195932) has the molecular formula C39H24BrN5 and a molecular weight of 642.56 g/mol. Its IUPAC name is 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
PubChem CID155195932
Molecular FormulaC39H24BrN5
Molecular Weight642.56 g/mol
Exact Mass641.12
IUPAC Name5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-33-22-31(34-9-3-11-36-35(34)10-5-19-42-36)21-32(23-33)39-44-37(27-15-12-26(13-16-27)30-8-4-18-41-24-30)43-38(45-39)29-17-14-25-6-1-2-7-28(25)20-29/h1-24H
InChIKeyHYCSRZHDRRBGNU-UHFFFAOYSA-N
XLogP10.07
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline (CID 155195932) is 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline is Brc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?
The InChIKey is HYCSRZHDRRBGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BrN5/c40-33-22-31(34-9-3-11-36-35(34)10-5-19-42-36)21-32(23-33)39-44-37(27-15-12-26(13-16-27)30-8-4-18-41-24-30)43-38(45-39)29-17-14-25-6-1-2-7-28(25)20-29/h1-24H.
What are the key properties of 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline?
5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 642.56 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155195932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).