4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline

C41H35F6N3 — CID 20724556

IUPAC4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C=C/c2nc3ccccc3c(/C=C/C=C/c3ccc(N(C)C)cc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C41H35F6N3/c1-49(2)33-21-17-28(18-22-33)11-5-7-14-36-35-13-8-10-15-37(35)48-38(16-9-6-12-29-19-23-34(24-20-29)50(3)4)39(36)30-25-31(40(42,43)44)27-32(26-30)41(45,46)47/h5-27H,1-4H3/b11-5+,12-6+,14-7+,16-9+
InChIKeyZSZJYRDQITUTPK-CSIFGYIBSA-N
MW683.74 g/mol
LogP11.52
Rot. Bonds9

About 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 20724556) has the molecular formula C41H35F6N3 and a molecular weight of 683.74 g/mol. Its IUPAC name is 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID20724556
Molecular FormulaC41H35F6N3
Molecular Weight683.74 g/mol
Exact Mass683.27
IUPAC Name4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C=C/c2nc3ccccc3c(/C=C/C=C/c3ccc(N(C)C)cc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C41H35F6N3/c1-49(2)33-21-17-28(18-22-33)11-5-7-14-36-35-13-8-10-15-37(35)48-38(16-9-6-12-29-19-23-34(24-20-29)50(3)4)39(36)30-25-31(40(42,43)44)27-32(26-30)41(45,46)47/h5-27H,1-4H3/b11-5+,12-6+,14-7+,16-9+
InChIKeyZSZJYRDQITUTPK-CSIFGYIBSA-N
XLogP11.52
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-6-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 20724558
4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 20724554
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-4-yl]ethenyl]-N,N-dimethylaniline
CID 7085505
N,N-dimethyl-4-[(1Z,3Z)-4-quinolin-4-ylbuta-1,3-dienyl]aniline
CID 53315181
N,N-dimethyl-4-[(E)-2-[6-(trifluoromethyl)quinolin-2-yl]ethenyl]aniline
CID 71653668
4-N-[4-[2-[4-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 58932016
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(E)-2-[4-[3-tert-butyl-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 20749560
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline (CID 20724556) is 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C=C/c2nc3ccccc3c(/C=C/C=C/c3ccc(N(C)C)cc3)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is ZSZJYRDQITUTPK-CSIFGYIBSA-N. The full InChI is InChI=1S/C41H35F6N3/c1-49(2)33-21-17-28(18-22-33)11-5-7-14-36-35-13-8-10-15-37(35)48-38(16-9-6-12-29-19-23-34(24-20-29)50(3)4)39(36)30-25-31(40(42,43)44)27-32(26-30)41(45,46)47/h5-27H,1-4H3/b11-5+,12-6+,14-7+,16-9+.
What are the key properties of 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline?
4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 683.74 g/mol, XLogP of 11.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 20724556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).