4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline

C24H16N2O2 — CID 101353728

IUPAC4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
SMILESC#C/C(C#Cc1ccc(N(C)C)cc1)=C(/C#C)C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O2/c1-5-21(13-7-19-9-15-23(16-10-19)25(3)4)22(6-2)14-8-20-11-17-24(18-12-20)26(27)28/h1-2,9-12,15-18H,3-4H3/b22-21+
InChIKeyWVKUNRVRBBZGEQ-QURGRASLSA-N
MW364.40 g/mol
LogP3.63
Rot. Bonds2

About 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline

4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline (PubChem CID 101353728) has the molecular formula C24H16N2O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
PubChem CID101353728
Molecular FormulaC24H16N2O2
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Name4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
SMILESC#C/C(C#Cc1ccc(N(C)C)cc1)=C(/C#C)C#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O2/c1-5-21(13-7-19-9-15-23(16-10-19)25(3)4)22(6-2)14-8-20-11-17-24(18-12-20)26(27)28/h1-2,9-12,15-18H,3-4H3/b22-21+
InChIKeyWVKUNRVRBBZGEQ-QURGRASLSA-N
XLogP3.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
CID 11017140
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
CID 102488625
CID 10622326
CID 10622326
4-(2-bromoethynyl)-N,N-dimethylaniline
CID 86205951
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122390557

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline (CID 101353728) is 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline is C#C/C(C#Cc1ccc(N(C)C)cc1)=C(/C#C)C#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline?
The InChIKey is WVKUNRVRBBZGEQ-QURGRASLSA-N. The full InChI is InChI=1S/C24H16N2O2/c1-5-21(13-7-19-9-15-23(16-10-19)25(3)4)22(6-2)14-8-20-11-17-24(18-12-20)26(27)28/h1-2,9-12,15-18H,3-4H3/b22-21+.
What are the key properties of 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline?
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline has a molecular weight of 364.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline is sourced from PubChem (CID 101353728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).