4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline

C51H74N2 — CID 22921098

IUPAC4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
SMILESCCCCCCCc1cc(Cc2ccc(CCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C51H74N2/c1-3-5-7-14-20-24-48-40-46(34-36-50(48)52)38-44-30-26-42(27-31-44)22-18-16-12-10-9-11-13-17-19-23-43-28-32-45(33-29-43)39-47-35-37-51(53)49(41-47)25-21-15-8-6-4-2/h26-37,40-41H,3-25,38-39,52-53H2,1-2H3
InChIKeyYRTNLDMQCMDJAZ-UHFFFAOYSA-N
MW715.17 g/mol
LogP14.35
Rot. Bonds28

About 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline

4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline (PubChem CID 22921098) has the molecular formula C51H74N2 and a molecular weight of 715.17 g/mol. Its IUPAC name is 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline.

Molecular Properties

Compound Name4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
PubChem CID22921098
Molecular FormulaC51H74N2
Molecular Weight715.17 g/mol
Exact Mass714.59
IUPAC Name4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
SMILESCCCCCCCc1cc(Cc2ccc(CCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C51H74N2/c1-3-5-7-14-20-24-48-40-46(34-36-50(48)52)38-44-30-26-42(27-31-44)22-18-16-12-10-9-11-13-17-19-23-43-28-32-45(33-29-43)39-47-35-37-51(53)49(41-47)25-21-15-8-6-4-2/h26-37,40-41H,3-25,38-39,52-53H2,1-2H3
InChIKeyYRTNLDMQCMDJAZ-UHFFFAOYSA-N
XLogP14.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.17
LogP ≤ 514.35
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-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
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]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976779
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-hexylphenyl]methyl]-2-hexylphenyl]methyl]phenyl]methyl]aniline
CID 22919860

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline?
The IUPAC name of 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline (CID 22921098) is 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline.
What is the SMILES notation for 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline?
The canonical SMILES for 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline is CCCCCCCc1cc(Cc2ccc(CCCCCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline?
The InChIKey is YRTNLDMQCMDJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N2/c1-3-5-7-14-20-24-48-40-46(34-36-50(48)52)38-44-30-26-42(27-31-44)22-18-16-12-10-9-11-13-17-19-23-43-28-32-45(33-29-43)39-47-35-37-51(53)49(41-47)25-21-15-8-6-4-2/h26-37,40-41H,3-25,38-39,52-53H2,1-2H3.
What are the key properties of 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline?
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline has a molecular weight of 715.17 g/mol, XLogP of 14.35, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline is sourced from PubChem (CID 22921098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).