2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine

C36H51NO — CID 70413914

IUPAC2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1
InChIInChI=1S/C36H51NO/c1-5-6-7-8-9-10-11-12-26-38-35-23-21-33(22-24-35)32-17-19-34(20-18-32)36-25-16-31(28-37-36)27-30(4)15-13-14-29(2)3/h16-25,28-30H,5-15,26-27H2,1-4H3
InChIKeyVNALQWJFDJYPAY-UHFFFAOYSA-N
MW513.81 g/mol
LogP10.94
Rot. Bonds18

About 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine

2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine (PubChem CID 70413914) has the molecular formula C36H51NO and a molecular weight of 513.81 g/mol. Its IUPAC name is 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine.

Molecular Properties

Compound Name2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine
PubChem CID70413914
Molecular FormulaC36H51NO
Molecular Weight513.81 g/mol
Exact Mass513.40
IUPAC Name2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1
InChIInChI=1S/C36H51NO/c1-5-6-7-8-9-10-11-12-26-38-35-23-21-33(22-24-35)32-17-19-34(20-18-32)36-25-16-31(28-37-36)27-30(4)15-13-14-29(2)3/h16-25,28-30H,5-15,26-27H2,1-4H3
InChIKeyVNALQWJFDJYPAY-UHFFFAOYSA-N
XLogP10.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 510.94
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

5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine
CID 88646102
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
CID 67815414
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-(4-fluoropentyl)-2-(4-heptoxyphenyl)pyridine
CID 15702592
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine?
The IUPAC name of 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine (CID 70413914) is 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine.
What is the SMILES notation for 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine?
The canonical SMILES for 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1.
What is the InChIKey of 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine?
The InChIKey is VNALQWJFDJYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO/c1-5-6-7-8-9-10-11-12-26-38-35-23-21-33(22-24-35)32-17-19-34(20-18-32)36-25-16-31(28-37-36)27-30(4)15-13-14-29(2)3/h16-25,28-30H,5-15,26-27H2,1-4H3.
What are the key properties of 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine?
2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine has a molecular weight of 513.81 g/mol, XLogP of 10.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine is sourced from PubChem (CID 70413914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).