[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium

C44H50N3S+ — CID 59850647

IUPAC[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(N3CCN(c4ccc([S+](c5ccccc5)c5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C44H50N3S/c1-3-5-31-45(32-6-4-2)39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)46-33-35-47(36-34-46)41-27-29-44(30-28-41)48(42-13-9-7-10-14-42)43-15-11-8-12-16-43/h7-30H,3-6,31-36H2,1-2H3/q+1/b18-17+
InChIKeyIHHINSCQDHKLSC-ISLYRVAYSA-N
MW652.97 g/mol
LogP10.69
Rot. Bonds14

About [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium

[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium (PubChem CID 59850647) has the molecular formula C44H50N3S+ and a molecular weight of 652.97 g/mol. Its IUPAC name is [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium
PubChem CID59850647
Molecular FormulaC44H50N3S+
Molecular Weight652.97 g/mol
Exact Mass652.37
IUPAC Name[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(N3CCN(c4ccc([S+](c5ccccc5)c5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C44H50N3S/c1-3-5-31-45(32-6-4-2)39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)46-33-35-47(36-34-46)41-27-29-44(30-28-41)48(42-13-9-7-10-14-42)43-15-11-8-12-16-43/h7-30H,3-6,31-36H2,1-2H3/q+1/b18-17+
InChIKeyIHHINSCQDHKLSC-ISLYRVAYSA-N
XLogP10.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 510.69
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
N,N-dibutylaniline;4-phenylmorpholine
CID 159818534
N,N-dibutyl-4-(4-ethylpiperidin-1-yl)aniline
CID 174155713
ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate
CID 167031186
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
CID 177403971
4-(dibutylamino)benzaldehyde
CID 605391
4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 20673951
N,N-dibutyl-4-[(E)-2-(1-hexylpyrrol-2-yl)ethenyl]aniline
CID 135022494
4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline
CID 101114354
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
CID 122698648

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium (CID 59850647) is [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium is CCCCN(CCCC)c1ccc(/C=C/c2ccc(N3CCN(c4ccc([S+](c5ccccc5)c5ccccc5)cc4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium?
The InChIKey is IHHINSCQDHKLSC-ISLYRVAYSA-N. The full InChI is InChI=1S/C44H50N3S/c1-3-5-31-45(32-6-4-2)39-23-19-37(20-24-39)17-18-38-21-25-40(26-22-38)46-33-35-47(36-34-46)41-27-29-44(30-28-41)48(42-13-9-7-10-14-42)43-15-11-8-12-16-43/h7-30H,3-6,31-36H2,1-2H3/q+1/b18-17+.
What are the key properties of [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium?
[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium has a molecular weight of 652.97 g/mol, XLogP of 10.69, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59850647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).