2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine

C42H31BrN2 — CID 122487660

IUPAC2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine
SMILESCc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(Br)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1
InChIInChI=1S/C42H31BrN2/c1-28-23-30(41-15-7-9-21-44-41)17-19-35(28)39-13-5-3-11-37(39)32-25-33(27-34(43)26-32)38-12-4-6-14-40(38)36-20-18-31(24-29(36)2)42-16-8-10-22-45-42/h3-27H,1-2H3
InChIKeyGVJFSEDQJVWYMB-UHFFFAOYSA-N
MW643.63 g/mol
LogP11.86
Rot. Bonds6

About 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine

2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine (PubChem CID 122487660) has the molecular formula C42H31BrN2 and a molecular weight of 643.63 g/mol. Its IUPAC name is 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine
PubChem CID122487660
Molecular FormulaC42H31BrN2
Molecular Weight643.63 g/mol
Exact Mass642.17
IUPAC Name2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine
SMILESCc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(Br)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1
InChIInChI=1S/C42H31BrN2/c1-28-23-30(41-15-7-9-21-44-41)17-19-35(28)39-13-5-3-11-37(39)32-25-33(27-34(43)26-32)38-12-4-6-14-40(38)36-20-18-31(24-29(36)2)42-16-8-10-22-45-42/h3-27H,1-2H3
InChIKeyGVJFSEDQJVWYMB-UHFFFAOYSA-N
XLogP11.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine?
The IUPAC name of 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine (CID 122487660) is 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine.
What is the SMILES notation for 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine?
The canonical SMILES for 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine is Cc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(Br)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1.
What is the InChIKey of 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine?
The InChIKey is GVJFSEDQJVWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BrN2/c1-28-23-30(41-15-7-9-21-44-41)17-19-35(28)39-13-5-3-11-37(39)32-25-33(27-34(43)26-32)38-12-4-6-14-40(38)36-20-18-31(24-29(36)2)42-16-8-10-22-45-42/h3-27H,1-2H3.
What are the key properties of 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine?
2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine has a molecular weight of 643.63 g/mol, XLogP of 11.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-bromo-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine is sourced from PubChem (CID 122487660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).