2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine

C32H43BrN2 — CID 163215048

IUPAC2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
SMILESCCCCCCCCc1cccc(-c2cc(Br)cc(-c3cccc(CCCCCCCC)n3)c2)n1
InChIInChI=1S/C32H43BrN2/c1-3-5-7-9-11-13-17-29-19-15-21-31(34-29)26-23-27(25-28(33)24-26)32-22-16-20-30(35-32)18-14-12-10-8-6-4-2/h15-16,19-25H,3-14,17-18H2,1-2H3
InChIKeyFOGDMBBWAFCSSQ-UHFFFAOYSA-N
MW535.61 g/mol
LogP10.38
Rot. Bonds16

About 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine

2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine (PubChem CID 163215048) has the molecular formula C32H43BrN2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine.

Molecular Properties

Compound Name2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
PubChem CID163215048
Molecular FormulaC32H43BrN2
Molecular Weight535.61 g/mol
Exact Mass534.26
IUPAC Name2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
SMILESCCCCCCCCc1cccc(-c2cc(Br)cc(-c3cccc(CCCCCCCC)n3)c2)n1
InChIInChI=1S/C32H43BrN2/c1-3-5-7-9-11-13-17-29-19-15-21-31(34-29)26-23-27(25-28(33)24-26)32-22-16-20-30(35-32)18-14-12-10-8-6-4-2/h15-16,19-25H,3-14,17-18H2,1-2H3
InChIKeyFOGDMBBWAFCSSQ-UHFFFAOYSA-N
XLogP10.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-didodecylpyridine
CID 90943274
2,6-dipentylpyridine
CID 58097448
2-methyl-6-nonylpyridine
CID 165359246
2-methyl-6-tridecylpyridine
CID 572285
2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine
CID 159710261
2-chloro-6-pentylpyridine
CID 14570984
2,4-bis(3-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine
CID 90243397
4-(3-bromophenyl)-5-hexyl-1H-pyrazol-3-amine
CID 114752922
2-butyl-6-(6-tert-butyl-2-pyridinyl)pyridine
CID 145133431
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4-methyl-2,6-dioctylpyridine
CID 66935754
4,6-didodecyl-2-methylpyrimidine
CID 66935955

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine?
The IUPAC name of 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine (CID 163215048) is 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine.
What is the SMILES notation for 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine?
The canonical SMILES for 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine is CCCCCCCCc1cccc(-c2cc(Br)cc(-c3cccc(CCCCCCCC)n3)c2)n1.
What is the InChIKey of 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine?
The InChIKey is FOGDMBBWAFCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN2/c1-3-5-7-9-11-13-17-29-19-15-21-31(34-29)26-23-27(25-28(33)24-26)32-22-16-20-30(35-32)18-14-12-10-8-6-4-2/h15-16,19-25H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine?
2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine has a molecular weight of 535.61 g/mol, XLogP of 10.38, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine is sourced from PubChem (CID 163215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).