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

C50H64N2 — CID 22920658

IUPAC4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
SMILESCCCCCCCCc1cc(Cc2ccc(N)cc2)ccc1Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)c(CCCCCCCC)c1
InChIInChI=1S/C50H64N2/c1-3-5-7-9-11-13-15-45-36-43(34-41-25-31-50(52)32-26-41)21-27-48(45)38-44-22-28-47(46(37-44)16-14-12-10-8-6-4-2)35-42-19-17-39(18-20-42)33-40-23-29-49(51)30-24-40/h17-32,36-37H,3-16,33-35,38,51-52H2,1-2H3
InChIKeyRQSSVIQUMJKBBB-UHFFFAOYSA-N
MW693.08 g/mol
LogP13.02
Rot. Bonds22

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

4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline (PubChem CID 22920658) has the molecular formula C50H64N2 and a molecular weight of 693.08 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
PubChem CID22920658
Molecular FormulaC50H64N2
Molecular Weight693.08 g/mol
Exact Mass692.51
IUPAC Name4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
SMILESCCCCCCCCc1cc(Cc2ccc(N)cc2)ccc1Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)c(CCCCCCCC)c1
InChIInChI=1S/C50H64N2/c1-3-5-7-9-11-13-15-45-36-43(34-41-25-31-50(52)32-26-41)21-27-48(45)38-44-22-28-47(46(37-44)16-14-12-10-8-6-4-2)35-42-19-17-39(18-20-42)33-40-23-29-49(51)30-24-40/h17-32,36-37H,3-16,33-35,38,51-52H2,1-2H3
InChIKeyRQSSVIQUMJKBBB-UHFFFAOYSA-N
XLogP13.02
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.08
LogP ≤ 513.02
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-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]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-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
CID 22919852
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
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-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline (CID 22920658) is 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline is CCCCCCCCc1cc(Cc2ccc(N)cc2)ccc1Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)c(CCCCCCCC)c1.
What is the InChIKey of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline?
The InChIKey is RQSSVIQUMJKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N2/c1-3-5-7-9-11-13-15-45-36-43(34-41-25-31-50(52)32-26-41)21-27-48(45)38-44-22-28-47(46(37-44)16-14-12-10-8-6-4-2)35-42-19-17-39(18-20-42)33-40-23-29-49(51)30-24-40/h17-32,36-37H,3-16,33-35,38,51-52H2,1-2H3.
What are the key properties of 4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline?
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline has a molecular weight of 693.08 g/mol, XLogP of 13.02, 22 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-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 22920658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).