5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine

C69H96N2O2 — CID 88646102

IUPAC5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1
InChIInChI=1S/C35H49NO.C34H47NO/c1-5-6-7-8-9-10-11-25-37-34-22-20-32(21-23-34)31-16-18-33(19-17-31)35-24-15-30(27-36-35)26-29(4)14-12-13-28(2)3;1-5-6-7-8-9-10-24-36-33-21-19-31(20-22-33)30-15-17-32(18-16-30)34-23-14-29(26-35-34)25-28(4)13-11-12-27(2)3/h15-24,27-29H,5-14,25-26H2,1-4H3;14-23,26-28H,5-13,24-25H2,1-4H3
InChIKeyZKCCCYMJFPSSDB-UHFFFAOYSA-N
MW985.54 g/mol
LogP20.71
Rot. Bonds33

About 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine

5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine (PubChem CID 88646102) has the molecular formula C69H96N2O2 and a molecular weight of 985.54 g/mol. Its IUPAC name is 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine.

Molecular Properties

Compound Name5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine
PubChem CID88646102
Molecular FormulaC69H96N2O2
Molecular Weight985.54 g/mol
Exact Mass984.75
IUPAC Name5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1
InChIInChI=1S/C35H49NO.C34H47NO/c1-5-6-7-8-9-10-11-25-37-34-22-20-32(21-23-34)31-16-18-33(19-17-31)35-24-15-30(27-36-35)26-29(4)14-12-13-28(2)3;1-5-6-7-8-9-10-24-36-33-21-19-31(20-22-33)30-15-17-32(18-16-30)34-23-14-29(26-35-34)25-28(4)13-11-12-27(2)3/h15-24,27-29H,5-14,25-26H2,1-4H3;14-23,26-28H,5-13,24-25H2,1-4H3
InChIKeyZKCCCYMJFPSSDB-UHFFFAOYSA-N
XLogP20.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.54
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-decoxyphenyl)phenyl]-5-(2,6-dimethylheptyl)pyridine
CID 70413914
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 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine?
The IUPAC name of 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine (CID 88646102) is 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine.
What is the SMILES notation for 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine?
The canonical SMILES for 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine is CCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CC(C)CCCC(C)C)cn3)cc2)cc1.
What is the InChIKey of 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine?
The InChIKey is ZKCCCYMJFPSSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO.C34H47NO/c1-5-6-7-8-9-10-11-25-37-34-22-20-32(21-23-34)31-16-18-33(19-17-31)35-24-15-30(27-36-35)26-29(4)14-12-13-28(2)3;1-5-6-7-8-9-10-24-36-33-21-19-31(20-22-33)30-15-17-32(18-16-30)34-23-14-29(26-35-34)25-28(4)13-11-12-27(2)3/h15-24,27-29H,5-14,25-26H2,1-4H3;14-23,26-28H,5-13,24-25H2,1-4H3.
What are the key properties of 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine?
5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine has a molecular weight of 985.54 g/mol, XLogP of 20.71, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine is sourced from PubChem (CID 88646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).