2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine

C58H84N2O — CID 88655830

IUPAC2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCCC)cn4)cc3)C3CCC(CCCC)CC3)C3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C58H84N2O/c1-5-9-13-15-17-21-47-27-41-55(59-43-47)49-33-37-53(38-34-49)57(51-29-23-45(24-30-51)19-11-7-3)61-58(52-31-25-46(26-32-52)20-12-8-4)54-39-35-50(36-40-54)56-42-28-48(44-60-56)22-18-16-14-10-6-2/h27-28,33-46,51-52,57-58H,5-26,29-32H2,1-4H3
InChIKeyDAKZQLFAYRKSFX-UHFFFAOYSA-N
MW825.32 g/mol
LogP17.63
Rot. Bonds26

About 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine

2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine (PubChem CID 88655830) has the molecular formula C58H84N2O and a molecular weight of 825.32 g/mol. Its IUPAC name is 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
PubChem CID88655830
Molecular FormulaC58H84N2O
Molecular Weight825.32 g/mol
Exact Mass824.66
IUPAC Name2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCCC)cn4)cc3)C3CCC(CCCC)CC3)C3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C58H84N2O/c1-5-9-13-15-17-21-47-27-41-55(59-43-47)49-33-37-53(38-34-49)57(51-29-23-45(24-30-51)19-11-7-3)61-58(52-31-25-46(26-32-52)20-12-8-4)54-39-35-50(36-40-54)56-42-28-48(44-60-56)22-18-16-14-10-6-2/h27-28,33-46,51-52,57-58H,5-26,29-32H2,1-4H3
InChIKeyDAKZQLFAYRKSFX-UHFFFAOYSA-N
XLogP17.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.32
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine with MolForge

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Related Compounds

2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
CID 70426420
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-hexoxyphenyl)pyridine
CID 18609195
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine?
The IUPAC name of 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine (CID 88655830) is 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine.
What is the SMILES notation for 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine?
The canonical SMILES for 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine is CCCCCCCc1ccc(-c2ccc(C(OC(c3ccc(-c4ccc(CCCCCCC)cn4)cc3)C3CCC(CCCC)CC3)C3CCC(CCCC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine?
The InChIKey is DAKZQLFAYRKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N2O/c1-5-9-13-15-17-21-47-27-41-55(59-43-47)49-33-37-53(38-34-49)57(51-29-23-45(24-30-51)19-11-7-3)61-58(52-31-25-46(26-32-52)20-12-8-4)54-39-35-50(36-40-54)56-42-28-48(44-60-56)22-18-16-14-10-6-2/h27-28,33-46,51-52,57-58H,5-26,29-32H2,1-4H3.
What are the key properties of 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine?
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine has a molecular weight of 825.32 g/mol, XLogP of 17.63, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine is sourced from PubChem (CID 88655830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).