4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline

C42H51N3 — CID 57028933

IUPAC4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=Cc2cc(C=Cc3ccc(N(CC)CC)cc3)cc(C=Cc3ccc(N(CC)CC)cc3)c2)cc1
InChIInChI=1S/C42H51N3/c1-7-43(8-2)40-25-19-34(20-26-40)13-16-37-31-38(17-14-35-21-27-41(28-22-35)44(9-3)10-4)33-39(32-37)18-15-36-23-29-42(30-24-36)45(11-5)12-6/h13-33H,7-12H2,1-6H3
InChIKeyMRCVTBVDURJKBQ-UHFFFAOYSA-N
MW597.89 g/mol
LogP10.74
Rot. Bonds15

About 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline

4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline (PubChem CID 57028933) has the molecular formula C42H51N3 and a molecular weight of 597.89 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
PubChem CID57028933
Molecular FormulaC42H51N3
Molecular Weight597.89 g/mol
Exact Mass597.41
IUPAC Name4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=Cc2cc(C=Cc3ccc(N(CC)CC)cc3)cc(C=Cc3ccc(N(CC)CC)cc3)c2)cc1
InChIInChI=1S/C42H51N3/c1-7-43(8-2)40-25-19-34(20-26-40)13-16-37-31-38(17-14-35-21-27-41(28-22-35)44(9-3)10-4)33-39(32-37)18-15-36-23-29-42(30-24-36)45(11-5)12-6/h13-33H,7-12H2,1-6H3
InChIKeyMRCVTBVDURJKBQ-UHFFFAOYSA-N
XLogP10.74
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 510.74
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 102038782
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 122629396
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 139552946
4-[(E)-2-[2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-2-pyridinyl]-6-methyl-4-pyridinyl]ethenyl]-N,N-diethylaniline
CID 101368819
4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline
CID 101499417
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline
CID 143493253
4-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethenyl]-N,N-diethylaniline
CID 86173463
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline (CID 57028933) is 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(C=Cc2cc(C=Cc3ccc(N(CC)CC)cc3)cc(C=Cc3ccc(N(CC)CC)cc3)c2)cc1.
What is the InChIKey of 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline?
The InChIKey is MRCVTBVDURJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3/c1-7-43(8-2)40-25-19-34(20-26-40)13-16-37-31-38(17-14-35-21-27-41(28-22-35)44(9-3)10-4)33-39(32-37)18-15-36-23-29-42(30-24-36)45(11-5)12-6/h13-33H,7-12H2,1-6H3.
What are the key properties of 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline?
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline has a molecular weight of 597.89 g/mol, XLogP of 10.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 57028933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).