3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine

C52H84N2O — CID 88597453

IUPAC3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine
SMILESCCCCCCCC1CCC(C(c2cc(Oc3cnc(C)c(C(C4CCCCC4)C4CCC(CCCCCCC)CC4)c3)cnc2C)C2CCCCC2)CC1
InChIInChI=1S/C52H84N2O/c1-5-7-9-11-15-21-41-27-31-45(32-28-41)51(43-23-17-13-18-24-43)49-35-47(37-53-39(49)3)55-48-36-50(40(4)54-38-48)52(44-25-19-14-20-26-44)46-33-29-42(30-34-46)22-16-12-10-8-6-2/h35-38,41-46,51-52H,5-34H2,1-4H3
InChIKeyKJAZEHMLHLACBG-UHFFFAOYSA-N
MW753.26 g/mol
LogP16.55
Rot. Bonds20

About 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine

3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine (PubChem CID 88597453) has the molecular formula C52H84N2O and a molecular weight of 753.26 g/mol. Its IUPAC name is 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine.

Molecular Properties

Compound Name3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine
PubChem CID88597453
Molecular FormulaC52H84N2O
Molecular Weight753.26 g/mol
Exact Mass752.66
IUPAC Name3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine
SMILESCCCCCCCC1CCC(C(c2cc(Oc3cnc(C)c(C(C4CCCCC4)C4CCC(CCCCCCC)CC4)c3)cnc2C)C2CCCCC2)CC1
InChIInChI=1S/C52H84N2O/c1-5-7-9-11-15-21-41-27-31-45(32-28-41)51(43-23-17-13-18-24-43)49-35-47(37-53-39(49)3)55-48-36-50(40(4)54-38-48)52(44-25-19-14-20-26-44)46-33-29-42(30-34-46)22-16-12-10-8-6-2/h35-38,41-46,51-52H,5-34H2,1-4H3
InChIKeyKJAZEHMLHLACBG-UHFFFAOYSA-N
XLogP16.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.26
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine with MolForge

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Related Compounds

2-[2-cyclohexyl-2-(4-heptylcyclohexyl)ethyl]-5-ethylpyrimidine
CID 57121743
cyclohexyl-(4-pentylcyclohexyl)methanol
CID 141212039
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
3-[[4-(4-butylcyclohexyl)cyclohexyl]methyl]-5-[[5-[[4-(4-butylcyclohexyl)cyclohexyl]methyl]-6-ethyl-3-pyridinyl]oxy]-2-ethylpyridine;2-ethyl-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methyl]-5-[[6-ethyl-5-[[4-(4-ethylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]pyridine;2-ethyl-5-[[6-ethyl-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]-3-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]pyridine;2-ethyl-5-[[6-ethyl-5-[[4-(4-propylcyclohexyl)cyclohexyl]methyl]-3-pyridinyl]oxy]-3-[[4-(4-propylcyclohexyl)cyclohexyl]methyl]pyridine
CID 173386402
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
azane;heptylcyclohexane
CID 121434222
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine?
The IUPAC name of 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine (CID 88597453) is 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine.
What is the SMILES notation for 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine?
The canonical SMILES for 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine is CCCCCCCC1CCC(C(c2cc(Oc3cnc(C)c(C(C4CCCCC4)C4CCC(CCCCCCC)CC4)c3)cnc2C)C2CCCCC2)CC1.
What is the InChIKey of 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine?
The InChIKey is KJAZEHMLHLACBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2O/c1-5-7-9-11-15-21-41-27-31-45(32-28-41)51(43-23-17-13-18-24-43)49-35-47(37-53-39(49)3)55-48-36-50(40(4)54-38-48)52(44-25-19-14-20-26-44)46-33-29-42(30-34-46)22-16-12-10-8-6-2/h35-38,41-46,51-52H,5-34H2,1-4H3.
What are the key properties of 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine?
3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine has a molecular weight of 753.26 g/mol, XLogP of 16.55, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl-(4-heptylcyclohexyl)methyl]-5-[[5-[cyclohexyl-(4-heptylcyclohexyl)methyl]-6-methyl-3-pyridinyl]oxy]-2-methylpyridine is sourced from PubChem (CID 88597453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).