N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline

C39H40N4 — CID 101378722

IUPACN,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C39H40N4/c1-3-5-27-43(28-6-4-2)35-23-19-32(20-24-35)14-8-7-13-31-17-21-33(22-18-31)34-29-38(36-15-9-11-25-40-36)42-39(30-34)37-16-10-12-26-41-37/h7-26,29-30H,3-6,27-28H2,1-2H3/b13-7+,14-8+
InChIKeyWXIUILOECNVZNT-FNCQTZNRSA-N
MW564.78 g/mol
LogP10.01
Rot. Bonds13

About N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline

N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline (PubChem CID 101378722) has the molecular formula C39H40N4 and a molecular weight of 564.78 g/mol. Its IUPAC name is N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline
PubChem CID101378722
Molecular FormulaC39H40N4
Molecular Weight564.78 g/mol
Exact Mass564.33
IUPAC NameN,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
InChIInChI=1S/C39H40N4/c1-3-5-27-43(28-6-4-2)35-23-19-32(20-24-35)14-8-7-13-31-17-21-33(22-18-31)34-29-38(36-15-9-11-25-40-36)42-39(30-34)37-16-10-12-26-41-37/h7-26,29-30H,3-6,27-28H2,1-2H3/b13-7+,14-8+
InChIKeyWXIUILOECNVZNT-FNCQTZNRSA-N
XLogP10.01
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-butyl-N-phenyl-4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)aniline
CID 102285926
4-[5-(2,6-dipyridin-2-yl-4-pyridinyl)thiophen-2-yl]-N,N-dihexylaniline
CID 132522913
4-[4-[(E)-2-(4-bromo-2,5-dioctoxyphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102087876
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102147982
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
2,6-dipyridin-2-yl-4-[4-[2,4,5-tris[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dihexoxyphenyl]phenyl]pyridine
CID 102454997
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 177491486
nonakis(carbon dioxide);1-N,1-N-dibutyl-4-N-[4-[(E)-2-[2-[4-[(E)-2-[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-4-N-[4-(dibutylamino)phenyl]benzene-1,4-diamine;N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;4-methyl-N-[4-[(E)-2-[2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;tetrakis(2-pyridin-2-ylpyridine);2-pyridin-2-ylpyridine-4-carboxylic acid;tetrakis(ruthenium(2+));octaisothiocyanate
CID 160778201
N,N-dibutyl-4-(2-phenyl-3-pyridin-2-yl-4,5,6,7-tetrahydroisophosphindol-1-yl)aniline
CID 102470609

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline (CID 101378722) is N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline is CCCCN(CCCC)c1ccc(/C=C/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline?
The InChIKey is WXIUILOECNVZNT-FNCQTZNRSA-N. The full InChI is InChI=1S/C39H40N4/c1-3-5-27-43(28-6-4-2)35-23-19-32(20-24-35)14-8-7-13-31-17-21-33(22-18-31)34-29-38(36-15-9-11-25-40-36)42-39(30-34)37-16-10-12-26-41-37/h7-26,29-30H,3-6,27-28H2,1-2H3/b13-7+,14-8+.
What are the key properties of N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline?
N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline has a molecular weight of 564.78 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(1E,3E)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]buta-1,3-dienyl]aniline is sourced from PubChem (CID 101378722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).