5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline

C39H24BrN5 — CID 155708564

IUPAC5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-32-23-30(33-10-4-12-36-34(33)11-6-20-42-36)22-31(24-32)39-44-37(27-15-13-26(14-16-27)25-7-2-1-3-8-25)43-38(45-39)29-17-18-35-28(21-29)9-5-19-41-35/h1-24H
InChIKeyZPNXOVQMQYXQNN-UHFFFAOYSA-N
MW642.56 g/mol
LogP10.07
Rot. Bonds5

About 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline

5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 155708564) has the molecular formula C39H24BrN5 and a molecular weight of 642.56 g/mol. Its IUPAC name is 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
PubChem CID155708564
Molecular FormulaC39H24BrN5
Molecular Weight642.56 g/mol
Exact Mass641.12
IUPAC Name5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C39H24BrN5/c40-32-23-30(33-10-4-12-36-34(33)11-6-20-42-36)22-31(24-32)39-44-37(27-15-13-26(14-16-27)25-7-2-1-3-8-25)43-38(45-39)29-17-18-35-28(21-29)9-5-19-41-35/h1-24H
InChIKeyZPNXOVQMQYXQNN-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-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline (CID 155708564) is 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline is Brc1cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The InChIKey is ZPNXOVQMQYXQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BrN5/c40-32-23-30(33-10-4-12-36-34(33)11-6-20-42-36)22-31(24-32)39-44-37(27-15-13-26(14-16-27)25-7-2-1-3-8-25)43-38(45-39)29-17-18-35-28(21-29)9-5-19-41-35/h1-24H.
What are the key properties of 5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
5-[3-bromo-5-[4-(4-phenylphenyl)-6-quinolin-6-yl-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-(4-phenylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155708564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).