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

C38H23BrN6 — CID 155195947

IUPAC5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C38H23BrN6/c39-31-21-29(32-7-1-9-35-33(32)8-4-18-42-35)20-30(22-31)38-44-36(25-12-10-24(11-13-25)28-6-2-16-40-23-28)43-37(45-38)27-14-15-34-26(19-27)5-3-17-41-34/h1-23H
InChIKeyIGFGEMGYTXFKCH-UHFFFAOYSA-N
MW643.55 g/mol
LogP9.46
Rot. Bonds5

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

5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 155195947) has the molecular formula C38H23BrN6 and a molecular weight of 643.55 g/mol. Its IUPAC name is 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
PubChem CID155195947
Molecular FormulaC38H23BrN6
Molecular Weight643.55 g/mol
Exact Mass642.12
IUPAC Name5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline
SMILESBrc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C38H23BrN6/c39-31-21-29(32-7-1-9-35-33(32)8-4-18-42-35)20-30(22-31)38-44-36(25-12-10-24(11-13-25)28-6-2-16-40-23-28)43-37(45-38)27-14-15-34-26(19-27)5-3-17-41-34/h1-23H
InChIKeyIGFGEMGYTXFKCH-UHFFFAOYSA-N
XLogP9.46
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.55
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline (CID 155195947) is 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline is Brc1cc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc4ncccc4c3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
The InChIKey is IGFGEMGYTXFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrN6/c39-31-21-29(32-7-1-9-35-33(32)8-4-18-42-35)20-30(22-31)38-44-36(25-12-10-24(11-13-25)28-6-2-16-40-23-28)43-37(45-38)27-14-15-34-26(19-27)5-3-17-41-34/h1-23H.
What are the key properties of 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline?
5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 643.55 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[4-(4-pyridin-3-ylphenyl)-6-quinolin-6-yl-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155195947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).