1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene

C57H78N2O6 — CID 54114865

IUPAC1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1
InChIInChI=1S/C57H78N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46-20-22-47(23-21-46)24-25-48-42-44-57(45-43-48,49-26-34-53(35-27-49)64-55-38-30-51(31-39-55)58(60)61)50-28-36-54(37-29-50)65-56-40-32-52(33-41-56)59(62)63/h26-41,46-48H,2-25,42-45H2,1H3
InChIKeyNJQLAYXMVSUDLT-UHFFFAOYSA-N
MW887.26 g/mol
LogP18.19
Rot. Bonds29

About 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene

1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 54114865) has the molecular formula C57H78N2O6 and a molecular weight of 887.26 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID54114865
Molecular FormulaC57H78N2O6
Molecular Weight887.26 g/mol
Exact Mass886.59
IUPAC Name1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1
InChIInChI=1S/C57H78N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46-20-22-47(23-21-46)24-25-48-42-44-57(45-43-48,49-26-34-53(35-27-49)64-55-38-30-51(31-39-55)58(60)61)50-28-36-54(37-29-50)65-56-40-32-52(33-41-56)59(62)63/h26-41,46-48H,2-25,42-45H2,1H3
InChIKeyNJQLAYXMVSUDLT-UHFFFAOYSA-N
XLogP18.19
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.26
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 89417616
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane
CID 88740536
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene (CID 54114865) is 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene is CCCCCCCCCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1.
What is the InChIKey of 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is NJQLAYXMVSUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46-20-22-47(23-21-46)24-25-48-42-44-57(45-43-48,49-26-34-53(35-27-49)64-55-38-30-51(31-39-55)58(60)61)50-28-36-54(37-29-50)65-56-40-32-52(33-41-56)59(62)63/h26-41,46-48H,2-25,42-45H2,1H3.
What are the key properties of 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene?
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 887.26 g/mol, XLogP of 18.19, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 54114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).