4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline

C57H70N2 — CID 22919852

IUPAC4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
SMILESCCCCCCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccc(N)cc5)c(CCCCCCCC)c4)cc3)cc2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C57H70N2/c1-3-5-7-9-11-13-15-52-42-50(25-31-54(52)40-48-27-33-56(58)34-28-48)38-46-21-17-44(18-22-46)37-45-19-23-47(24-20-45)39-51-26-32-55(41-49-29-35-57(59)36-30-49)53(43-51)16-14-12-10-8-6-4-2/h17-36,42-43H,3-16,37-41,58-59H2,1-2H3
InChIKeyFOZKLONARRRWDK-UHFFFAOYSA-N
MW783.20 g/mol
LogP14.61
Rot. Bonds24

About 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline

4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline (PubChem CID 22919852) has the molecular formula C57H70N2 and a molecular weight of 783.20 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
PubChem CID22919852
Molecular FormulaC57H70N2
Molecular Weight783.20 g/mol
Exact Mass782.55
IUPAC Name4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
SMILESCCCCCCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccc(N)cc5)c(CCCCCCCC)c4)cc3)cc2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C57H70N2/c1-3-5-7-9-11-13-15-52-42-50(25-31-54(52)40-48-27-33-56(58)34-28-48)38-46-21-17-44(18-22-46)37-45-19-23-47(24-20-45)39-51-26-32-55(41-49-29-35-57(59)36-30-49)53(43-51)16-14-12-10-8-6-4-2/h17-36,42-43H,3-16,37-41,58-59H2,1-2H3
InChIKeyFOZKLONARRRWDK-UHFFFAOYSA-N
XLogP14.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.20
LogP ≤ 514.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline with MolForge

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Related Compounds

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22919912
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-hexylphenyl]methyl]-2-hexylphenyl]methyl]phenyl]methyl]aniline
CID 22919860
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
CID 22920658
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22920512
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976779
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
CID 22920948
4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
CID 22919371
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22921039

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline (CID 22919852) is 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline is CCCCCCCCc1cc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccc(N)cc5)c(CCCCCCCC)c4)cc3)cc2)ccc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline?
The InChIKey is FOZKLONARRRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70N2/c1-3-5-7-9-11-13-15-52-42-50(25-31-54(52)40-48-27-33-56(58)34-28-48)38-46-21-17-44(18-22-46)37-45-19-23-47(24-20-45)39-51-26-32-55(41-49-29-35-57(59)36-30-49)53(43-51)16-14-12-10-8-6-4-2/h17-36,42-43H,3-16,37-41,58-59H2,1-2H3.
What are the key properties of 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline?
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline has a molecular weight of 783.20 g/mol, XLogP of 14.61, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline is sourced from PubChem (CID 22919852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).