[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium

C64H73N2S+ — CID 173151805

IUPAC[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium
SMILESCCCCc1ccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccc(CCCC)cc5)c5cccc(CCCC)c5)cc4[S+](C)C)cc3)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C64H73N2S/c1-7-11-16-50-29-39-58(40-30-50)65(59-41-31-51(32-42-59)17-12-8-2)60-45-35-55(36-46-60)27-24-53-22-25-54(26-23-53)28-37-57-38-47-63(49-64(57)67(5)6)66(61-43-33-52(34-44-61)18-13-9-3)62-21-15-20-56(48-62)19-14-10-4/h15,20-49H,7-14,16-19H2,1-6H3/q+1/b27-24+,37-28+
InChIKeyFRHYPOYVRDANRS-GSNIHLSGSA-N
MW902.37 g/mol
LogP18.57
Rot. Bonds23

About [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium

[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium (PubChem CID 173151805) has the molecular formula C64H73N2S+ and a molecular weight of 902.37 g/mol. Its IUPAC name is [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium.

Molecular Properties

Compound Name[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium
PubChem CID173151805
Molecular FormulaC64H73N2S+
Molecular Weight902.37 g/mol
Exact Mass901.55
IUPAC Name[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium
SMILESCCCCc1ccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccc(CCCC)cc5)c5cccc(CCCC)c5)cc4[S+](C)C)cc3)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C64H73N2S/c1-7-11-16-50-29-39-58(40-30-50)65(59-41-31-51(32-42-59)17-12-8-2)60-45-35-55(36-46-60)27-24-53-22-25-54(26-23-53)28-37-57-38-47-63(49-64(57)67(5)6)66(61-43-33-52(34-44-61)18-13-9-3)62-21-15-20-56(48-62)19-14-10-4/h15,20-49H,7-14,16-19H2,1-6H3/q+1/b27-24+,37-28+
InChIKeyFRHYPOYVRDANRS-GSNIHLSGSA-N
XLogP18.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.37
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-(4-butylphenyl)-3-ethyl-N-(4-fluorophenyl)aniline
CID 101074585
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;3-butyl-N-[4-[4-(N-(3-butylphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 123445678
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688

Frequently Asked Questions

What is the IUPAC name of [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium?
The IUPAC name of [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium (CID 173151805) is [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium.
What is the SMILES notation for [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium?
The canonical SMILES for [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium is CCCCc1ccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccc(CCCC)cc5)c5cccc(CCCC)c5)cc4[S+](C)C)cc3)cc2)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium?
The InChIKey is FRHYPOYVRDANRS-GSNIHLSGSA-N. The full InChI is InChI=1S/C64H73N2S/c1-7-11-16-50-29-39-58(40-30-50)65(59-41-31-51(32-42-59)17-12-8-2)60-45-35-55(36-46-60)27-24-53-22-25-54(26-23-53)28-37-57-38-47-63(49-64(57)67(5)6)66(61-43-33-52(34-44-61)18-13-9-3)62-21-15-20-56(48-62)19-14-10-4/h15,20-49H,7-14,16-19H2,1-6H3/q+1/b27-24+,37-28+.
What are the key properties of [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium?
[5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium has a molecular weight of 902.37 g/mol, XLogP of 18.57, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butyl-N-(3-butylphenyl)anilino)-2-[(E)-2-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-dimethylsulfanium is sourced from PubChem (CID 173151805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).