3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine

C38H24Br2N4 — CID 139448641

IUPAC3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
SMILESBrc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(Br)c5)c4)c3)c2)c1
InChIInChI=1S/C38H24Br2N4/c39-37-17-35(21-43-23-37)33-13-29(11-31(15-33)27-6-2-8-41-19-27)25-4-1-5-26(10-25)30-12-32(28-7-3-9-42-20-28)16-34(14-30)36-18-38(40)24-44-22-36/h1-24H
InChIKeyDZUDIUYCMUGBNZ-UHFFFAOYSA-N
MW696.45 g/mol
LogP10.79
Rot. Bonds6

About 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine

3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 139448641) has the molecular formula C38H24Br2N4 and a molecular weight of 696.45 g/mol. Its IUPAC name is 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
PubChem CID139448641
Molecular FormulaC38H24Br2N4
Molecular Weight696.45 g/mol
Exact Mass694.04
IUPAC Name3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
SMILESBrc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(Br)c5)c4)c3)c2)c1
InChIInChI=1S/C38H24Br2N4/c39-37-17-35(21-43-23-37)33-13-29(11-31(15-33)27-6-2-8-41-19-27)25-4-1-5-26(10-25)30-12-32(28-7-3-9-42-20-28)16-34(14-30)36-18-38(40)24-44-22-36/h1-24H
InChIKeyDZUDIUYCMUGBNZ-UHFFFAOYSA-N
XLogP10.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.45
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine (CID 139448641) is 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine is Brc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4cc(-c5cccnc5)cc(-c5cncc(Br)c5)c4)c3)c2)c1.
What is the InChIKey of 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is DZUDIUYCMUGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24Br2N4/c39-37-17-35(21-43-23-37)33-13-29(11-31(15-33)27-6-2-8-41-19-27)25-4-1-5-26(10-25)30-12-32(28-7-3-9-42-20-28)16-34(14-30)36-18-38(40)24-44-22-36/h1-24H.
What are the key properties of 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine?
3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 696.45 g/mol, XLogP of 10.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-[3-[3-(5-bromo-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 139448641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).