5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine

C62H94N4O — CID 88638227

IUPAC5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCCCCCC)cn4)CC3)CC2)nc1
InChIInChI=1S/C62H94N4O/c1-5-9-13-15-17-19-23-27-53-45-63-61(64-46-53)55-35-29-51(30-36-55)43-57-41-49(25-21-11-7-3)33-39-59(57)67-60-40-34-50(26-22-12-8-4)42-58(60)44-52-31-37-56(38-32-52)62-65-47-54(48-66-62)28-24-20-18-16-14-10-6-2/h33-34,39-42,45-48,51-52,55-56H,5-32,35-38,43-44H2,1-4H3
InChIKeyLGXDPVDFSXEUNN-UHFFFAOYSA-N
MW911.46 g/mol
LogP18.14
Rot. Bonds32

About 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine

5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine (PubChem CID 88638227) has the molecular formula C62H94N4O and a molecular weight of 911.46 g/mol. Its IUPAC name is 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
PubChem CID88638227
Molecular FormulaC62H94N4O
Molecular Weight911.46 g/mol
Exact Mass910.74
IUPAC Name5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
SMILESCCCCCCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCCCCCC)cn4)CC3)CC2)nc1
InChIInChI=1S/C62H94N4O/c1-5-9-13-15-17-19-23-27-53-45-63-61(64-46-53)55-35-29-51(30-36-55)43-57-41-49(25-21-11-7-3)33-39-59(57)67-60-40-34-50(26-22-12-8-4)42-58(60)44-52-31-37-56(38-32-52)62-65-47-54(48-66-62)28-24-20-18-16-14-10-6-2/h33-34,39-42,45-48,51-52,55-56H,5-32,35-38,43-44H2,1-4H3
InChIKeyLGXDPVDFSXEUNN-UHFFFAOYSA-N
XLogP18.14
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.46
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine with MolForge

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Related Compounds

5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
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-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
CID 70529669
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
2-[2-[2-[2-(dimethylamino)ethyl]-4-nonylphenoxy]-5-nonylphenyl]-N,N-dimethylethanamine
CID 71439166

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine (CID 88638227) is 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine is CCCCCCCCCc1cnc(C2CCC(Cc3cc(CCCCC)ccc3Oc3ccc(CCCCC)cc3CC3CCC(c4ncc(CCCCCCCCC)cn4)CC3)CC2)nc1.
What is the InChIKey of 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine?
The InChIKey is LGXDPVDFSXEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94N4O/c1-5-9-13-15-17-19-23-27-53-45-63-61(64-46-53)55-35-29-51(30-36-55)43-57-41-49(25-21-11-7-3)33-39-59(57)67-60-40-34-50(26-22-12-8-4)42-58(60)44-52-31-37-56(38-32-52)62-65-47-54(48-66-62)28-24-20-18-16-14-10-6-2/h33-34,39-42,45-48,51-52,55-56H,5-32,35-38,43-44H2,1-4H3.
What are the key properties of 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine?
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine has a molecular weight of 911.46 g/mol, XLogP of 18.14, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 88638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).