N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline

C45H60N4 — CID 54225572

IUPACN,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline
SMILESCCN(CC)c1ccc(C(=CC=CC(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C45H60N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-35,44H,9-16H2,1-8H3
InChIKeyQFPMUPLNZHSETN-UHFFFAOYSA-N
MW657.00 g/mol
LogP10.89
Rot. Bonds18

About N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline

N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline (PubChem CID 54225572) has the molecular formula C45H60N4 and a molecular weight of 657.00 g/mol. Its IUPAC name is N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline
PubChem CID54225572
Molecular FormulaC45H60N4
Molecular Weight657.00 g/mol
Exact Mass656.48
IUPAC NameN,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline
SMILESCCN(CC)c1ccc(C(=CC=CC(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C45H60N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-35,44H,9-16H2,1-8H3
InChIKeyQFPMUPLNZHSETN-UHFFFAOYSA-N
XLogP10.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 510.89
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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 87900673
4-[1-[4-(diethylamino)phenyl]-2,2-dimethylpropyl]-N,N-diethylaniline
CID 91741933
4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 144772716
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-4-[1-(methylideneamino)ethenyl]aniline
CID 142916873
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline?
The IUPAC name of N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline (CID 54225572) is N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline?
The canonical SMILES for N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline is CCN(CC)c1ccc(C(=CC=CC(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline?
The InChIKey is QFPMUPLNZHSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-35,44H,9-16H2,1-8H3.
What are the key properties of N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline?
N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline has a molecular weight of 657.00 g/mol, XLogP of 10.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline is sourced from PubChem (CID 54225572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).