5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine

C54H78N4O — CID 70402220

IUPAC5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
SMILESCCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCC)cn4)CC3)CC2)nc1
InChIInChI=1S/C54H78N4O/c1-5-9-13-17-41-25-31-51(49(33-41)35-43-21-27-47(28-22-43)53-55-37-45(38-56-53)19-15-11-7-3)59-52-32-26-42(18-14-10-6-2)34-50(52)36-44-23-29-48(30-24-44)54-57-39-46(40-58-54)20-16-12-8-4/h25-26,31-34,37-40,43-44,47-48H,5-24,27-30,35-36H2,1-4H3
InChIKeyGQZVJPRFSPJMGG-UHFFFAOYSA-N
MW799.24 g/mol
LogP15.02
Rot. Bonds24

About 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine

5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine (PubChem CID 70402220) has the molecular formula C54H78N4O and a molecular weight of 799.24 g/mol. Its IUPAC name is 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
PubChem CID70402220
Molecular FormulaC54H78N4O
Molecular Weight799.24 g/mol
Exact Mass798.62
IUPAC Name5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
SMILESCCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCC)cn4)CC3)CC2)nc1
InChIInChI=1S/C54H78N4O/c1-5-9-13-17-41-25-31-51(49(33-41)35-43-21-27-47(28-22-43)53-55-37-45(38-56-53)19-15-11-7-3)59-52-32-26-42(18-14-10-6-2)34-50(52)36-44-23-29-48(30-24-44)54-57-39-46(40-58-54)20-16-12-8-4/h25-26,31-34,37-40,43-44,47-48H,5-24,27-30,35-36H2,1-4H3
InChIKeyGQZVJPRFSPJMGG-UHFFFAOYSA-N
XLogP15.02
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.24
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine with MolForge

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Related Compounds

5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288641
2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
CID 70527987
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
CID 70529669
4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
5-butyl-2-cyclohexylpyrimidine
CID 154503798
4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
CID 70350215
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine (CID 70402220) is 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine is CCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCC)cn4)CC3)CC2)nc1.
What is the InChIKey of 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine?
The InChIKey is GQZVJPRFSPJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N4O/c1-5-9-13-17-41-25-31-51(49(33-41)35-43-21-27-47(28-22-43)53-55-37-45(38-56-53)19-15-11-7-3)59-52-32-26-42(18-14-10-6-2)34-50(52)36-44-23-29-48(30-24-44)54-57-39-46(40-58-54)20-16-12-8-4/h25-26,31-34,37-40,43-44,47-48H,5-24,27-30,35-36H2,1-4H3.
What are the key properties of 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine?
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine has a molecular weight of 799.24 g/mol, XLogP of 15.02, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 70402220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).