5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate

C70H92N2O4 — CID 91062685

IUPAC5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCC(CCc2ccc(CCCCc3ccc(-c4ccc(C)cc4)cc3)nc2)CC1.CCCCOCCCCCCOC1CCC(c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)nc2)CC1
InChIInChI=1S/C36H47NO2.C34H45NO2/c1-3-4-5-10-36(38)39-35-25-18-30(19-26-35)13-14-31-17-24-34(37-27-31)9-7-6-8-29-15-22-33(23-16-29)32-20-11-28(2)12-21-32;1-3-4-23-36-24-7-5-6-8-25-37-33-20-17-30(18-21-33)32-19-22-34(35-26-32)31-15-13-29(14-16-31)28-11-9-27(2)10-12-28/h11-12,15-17,20-24,27,30,35H,3-10,13-14,18-19,25-26H2,1-2H3;9-16,19,22,26,30,33H,3-8,17-18,20-21,23-25H2,1-2H3
InChIKeyFVASHIZPHSMJOI-UHFFFAOYSA-N
MW1025.52 g/mol
LogP18.38
Rot. Bonds28

About 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate

5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate (PubChem CID 91062685) has the molecular formula C70H92N2O4 and a molecular weight of 1025.52 g/mol. Its IUPAC name is 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate.

Molecular Properties

Compound Name5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate
PubChem CID91062685
Molecular FormulaC70H92N2O4
Molecular Weight1025.52 g/mol
Exact Mass1024.71
IUPAC Name5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCC(CCc2ccc(CCCCc3ccc(-c4ccc(C)cc4)cc3)nc2)CC1.CCCCOCCCCCCOC1CCC(c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)nc2)CC1
InChIInChI=1S/C36H47NO2.C34H45NO2/c1-3-4-5-10-36(38)39-35-25-18-30(19-26-35)13-14-31-17-24-34(37-27-31)9-7-6-8-29-15-22-33(23-16-29)32-20-11-28(2)12-21-32;1-3-4-23-36-24-7-5-6-8-25-37-33-20-17-30(18-21-33)32-19-22-34(35-26-32)31-15-13-29(14-16-31)28-11-9-27(2)10-12-28/h11-12,15-17,20-24,27,30,35H,3-10,13-14,18-19,25-26H2,1-2H3;9-16,19,22,26,30,33H,3-8,17-18,20-21,23-25H2,1-2H3
InChIKeyFVASHIZPHSMJOI-UHFFFAOYSA-N
XLogP18.38
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.52
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate with MolForge

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Related Compounds

2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-hexoxyphenyl)pyridine
CID 18609195
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate
CID 90897294
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
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
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate?
The IUPAC name of 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate (CID 91062685) is 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate.
What is the SMILES notation for 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate?
The canonical SMILES for 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate is CCCCCC(=O)OC1CCC(CCc2ccc(CCCCc3ccc(-c4ccc(C)cc4)cc3)nc2)CC1.CCCCOCCCCCCOC1CCC(c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)nc2)CC1.
What is the InChIKey of 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate?
The InChIKey is FVASHIZPHSMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO2.C34H45NO2/c1-3-4-5-10-36(38)39-35-25-18-30(19-26-35)13-14-31-17-24-34(37-27-31)9-7-6-8-29-15-22-33(23-16-29)32-20-11-28(2)12-21-32;1-3-4-23-36-24-7-5-6-8-25-37-33-20-17-30(18-21-33)32-19-22-34(35-26-32)31-15-13-29(14-16-31)28-11-9-27(2)10-12-28/h11-12,15-17,20-24,27,30,35H,3-10,13-14,18-19,25-26H2,1-2H3;9-16,19,22,26,30,33H,3-8,17-18,20-21,23-25H2,1-2H3.
What are the key properties of 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate?
5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate has a molecular weight of 1025.52 g/mol, XLogP of 18.38, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate is sourced from PubChem (CID 91062685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).