4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline

C49H68N2 — CID 22920819

IUPAC4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
SMILESCCCCCCCCCC1CCC(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C49H68N2/c1-4-7-10-11-12-13-14-15-38-34-36-49(37-35-38,43-26-18-39(19-27-43)47(16-8-5-2)41-22-30-45(50)31-23-41)44-28-20-40(21-29-44)48(17-9-6-3)42-24-32-46(51)33-25-42/h18-33,38,47-48H,4-17,34-37,50-51H2,1-3H3
InChIKeyQFESFNWREKSFEB-UHFFFAOYSA-N
MW685.10 g/mol
LogP14.11
Rot. Bonds20

About 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline

4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline (PubChem CID 22920819) has the molecular formula C49H68N2 and a molecular weight of 685.10 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline.

Molecular Properties

Compound Name4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
PubChem CID22920819
Molecular FormulaC49H68N2
Molecular Weight685.10 g/mol
Exact Mass684.54
IUPAC Name4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
SMILESCCCCCCCCCC1CCC(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C49H68N2/c1-4-7-10-11-12-13-14-15-38-34-36-49(37-35-38,43-26-18-39(19-27-43)47(16-8-5-2)41-22-30-45(50)31-23-41)44-28-20-40(21-29-44)48(17-9-6-3)42-24-32-46(51)33-25-42/h18-33,38,47-48H,4-17,34-37,50-51H2,1-3H3
InChIKeyQFESFNWREKSFEB-UHFFFAOYSA-N
XLogP14.11
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[1-[4-[1-(4-aminophenyl)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920607
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline
CID 22920998
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline
CID 22919849
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920950
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
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
4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline
CID 70274530
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22369933

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline (CID 22920819) is 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline is CCCCCCCCCC1CCC(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)(c2ccc(C(CCCC)c3ccc(N)cc3)cc2)CC1.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline?
The InChIKey is QFESFNWREKSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N2/c1-4-7-10-11-12-13-14-15-38-34-36-49(37-35-38,43-26-18-39(19-27-43)47(16-8-5-2)41-22-30-45(50)31-23-41)44-28-20-40(21-29-44)48(17-9-6-3)42-24-32-46(51)33-25-42/h18-33,38,47-48H,4-17,34-37,50-51H2,1-3H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline?
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline has a molecular weight of 685.10 g/mol, XLogP of 14.11, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline is sourced from PubChem (CID 22920819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).