4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline

C61H92N2 — CID 22919849

IUPAC4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline
SMILESCCCCCCCCCCCC1CCC(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)CC1
InChIInChI=1S/C61H92N2/c1-6-9-12-15-18-19-20-21-24-27-50-42-44-61(45-43-50,53-34-30-51(31-35-53)59(28-25-22-16-13-10-7-2)57-40-38-55(62)46-48(57)4)54-36-32-52(33-37-54)60(29-26-23-17-14-11-8-3)58-41-39-56(63)47-49(58)5/h30-41,46-47,50,59-60H,6-29,42-45,62-63H2,1-5H3
InChIKeyJIZQQGADAOUVSL-UHFFFAOYSA-N
MW853.42 g/mol
LogP18.63
Rot. Bonds30

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline (PubChem CID 22919849) has the molecular formula C61H92N2 and a molecular weight of 853.42 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline
PubChem CID22919849
Molecular FormulaC61H92N2
Molecular Weight853.42 g/mol
Exact Mass852.73
IUPAC Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline
SMILESCCCCCCCCCCCC1CCC(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)CC1
InChIInChI=1S/C61H92N2/c1-6-9-12-15-18-19-20-21-24-27-50-42-44-61(45-43-50,53-34-30-51(31-35-53)59(28-25-22-16-13-10-7-2)57-40-38-55(62)46-48(57)4)54-36-32-52(33-37-54)60(29-26-23-17-14-11-8-3)58-41-39-56(63)47-49(58)5/h30-41,46-47,50,59-60H,6-29,42-45,62-63H2,1-5H3
InChIKeyJIZQQGADAOUVSL-UHFFFAOYSA-N
XLogP18.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.42
LogP ≤ 518.63
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-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)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920950
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22369933
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920687
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22920763
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline
CID 22919893
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-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
CID 22919074

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline (CID 22919849) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline is CCCCCCCCCCCC1CCC(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)CC1.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline?
The InChIKey is JIZQQGADAOUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H92N2/c1-6-9-12-15-18-19-20-21-24-27-50-42-44-61(45-43-50,53-34-30-51(31-35-53)59(28-25-22-16-13-10-7-2)57-40-38-55(62)46-48(57)4)54-36-32-52(33-37-54)60(29-26-23-17-14-11-8-3)58-41-39-56(63)47-49(58)5/h30-41,46-47,50,59-60H,6-29,42-45,62-63H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline has a molecular weight of 853.42 g/mol, XLogP of 18.63, 30 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-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline is sourced from PubChem (CID 22919849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).