N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline

C51H69NO2 — CID 89013873

IUPACN-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
SMILESCCCC(C)(C)C=Cc1cc(OC)c(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C(C)(C)CC)cc3)cc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C51H69NO2/c1-12-33-50(7,8)34-31-43-36-48(53-11)42(37-49(43)54-35-32-39(5)16-14-15-38(3)4)22-19-41-20-27-46(28-21-41)52(45-25-17-40(6)18-26-45)47-29-23-44(24-30-47)51(9,10)13-2/h17-31,34,36-39H,12-16,32-33,35H2,1-11H3
InChIKeyLLQVSFVVIZGLGJ-UHFFFAOYSA-N
MW728.12 g/mol
LogP15.40
Rot. Bonds20

About N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline

N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline (PubChem CID 89013873) has the molecular formula C51H69NO2 and a molecular weight of 728.12 g/mol. Its IUPAC name is N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
PubChem CID89013873
Molecular FormulaC51H69NO2
Molecular Weight728.12 g/mol
Exact Mass727.53
IUPAC NameN-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
SMILESCCCC(C)(C)C=Cc1cc(OC)c(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C(C)(C)CC)cc3)cc2)cc1OCCC(C)CCCC(C)C
InChIInChI=1S/C51H69NO2/c1-12-33-50(7,8)34-31-43-36-48(53-11)42(37-49(43)54-35-32-39(5)16-14-15-38(3)4)22-19-41-20-27-46(28-21-41)52(45-25-17-40(6)18-26-45)47-29-23-44(24-30-47)51(9,10)13-2/h17-31,34,36-39H,12-16,32-33,35H2,1-11H3
InChIKeyLLQVSFVVIZGLGJ-UHFFFAOYSA-N
XLogP15.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.12
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline
CID 58749960
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
CID 89078623
CID 89078623
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline?
The IUPAC name of N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline (CID 89013873) is N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline.
What is the SMILES notation for N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline?
The canonical SMILES for N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline is CCCC(C)(C)C=Cc1cc(OC)c(C=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C(C)(C)CC)cc3)cc2)cc1OCCC(C)CCCC(C)C.
What is the InChIKey of N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline?
The InChIKey is LLQVSFVVIZGLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69NO2/c1-12-33-50(7,8)34-31-43-36-48(53-11)42(37-49(43)54-35-32-39(5)16-14-15-38(3)4)22-19-41-20-27-46(28-21-41)52(45-25-17-40(6)18-26-45)47-29-23-44(24-30-47)51(9,10)13-2/h17-31,34,36-39H,12-16,32-33,35H2,1-11H3.
What are the key properties of N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline?
N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline has a molecular weight of 728.12 g/mol, XLogP of 15.40, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline is sourced from PubChem (CID 89013873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).