5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine

C38H22Br4N4 — CID 118041849

IUPAC5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)nc3)cc(-c3cccc(-c4cc(-c5ccc(Br)nc5)cc(-c5ccc(Br)nc5)c4)c3)c2)cn1
InChIInChI=1S/C38H22Br4N4/c39-35-8-4-25(19-43-35)31-13-29(14-32(17-31)26-5-9-36(40)44-20-26)23-2-1-3-24(12-23)30-15-33(27-6-10-37(41)45-21-27)18-34(16-30)28-7-11-38(42)46-22-28/h1-22H
InChIKeyIWELUJRKDYIWEW-UHFFFAOYSA-N
MW854.24 g/mol
LogP12.32
Rot. Bonds6

About 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine

5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine (PubChem CID 118041849) has the molecular formula C38H22Br4N4 and a molecular weight of 854.24 g/mol. Its IUPAC name is 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine.

Molecular Properties

Compound Name5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine
PubChem CID118041849
Molecular FormulaC38H22Br4N4
Molecular Weight854.24 g/mol
Exact Mass849.86
IUPAC Name5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)nc3)cc(-c3cccc(-c4cc(-c5ccc(Br)nc5)cc(-c5ccc(Br)nc5)c4)c3)c2)cn1
InChIInChI=1S/C38H22Br4N4/c39-35-8-4-25(19-43-35)31-13-29(14-32(17-31)26-5-9-36(40)44-20-26)23-2-1-3-24(12-23)30-15-33(27-6-10-37(41)45-21-27)18-34(16-30)28-7-11-38(42)46-22-28/h1-22H
InChIKeyIWELUJRKDYIWEW-UHFFFAOYSA-N
XLogP12.32
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.24
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine?
The IUPAC name of 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine (CID 118041849) is 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine.
What is the SMILES notation for 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine?
The canonical SMILES for 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine is Brc1ccc(-c2cc(-c3ccc(Br)nc3)cc(-c3cccc(-c4cc(-c5ccc(Br)nc5)cc(-c5ccc(Br)nc5)c4)c3)c2)cn1.
What is the InChIKey of 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine?
The InChIKey is IWELUJRKDYIWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Br4N4/c39-35-8-4-25(19-43-35)31-13-29(14-32(17-31)26-5-9-36(40)44-20-26)23-2-1-3-24(12-23)30-15-33(27-6-10-37(41)45-21-27)18-34(16-30)28-7-11-38(42)46-22-28/h1-22H.
What are the key properties of 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine?
5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine has a molecular weight of 854.24 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3,5-bis(6-bromo-3-pyridinyl)phenyl]phenyl]-5-(6-bromo-3-pyridinyl)phenyl]-2-bromopyridine is sourced from PubChem (CID 118041849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).