2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

C60H45N3O3S — CID 159374632

IUPAC2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N3O3S/c64-58(65)42-67-60-61-57(59(66)62-60)41-47-25-23-43(24-26-47)21-22-44-27-33-52(34-28-44)63(53-35-29-45(30-36-53)39-55(48-13-5-1-6-14-48)49-15-7-2-8-16-49)54-37-31-46(32-38-54)40-56(50-17-9-3-10-18-50)51-19-11-4-12-20-51/h1-41H,42H2,(H,64,65)(H,61,62,66)/b22-21+,57-41-
InChIKeyMMHVXQZXHBBKDE-UZFNTGINSA-N
MW888.11 g/mol
LogP14.15
Rot. Bonds14

About 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 159374632) has the molecular formula C60H45N3O3S and a molecular weight of 888.11 g/mol. Its IUPAC name is 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID159374632
Molecular FormulaC60H45N3O3S
Molecular Weight888.11 g/mol
Exact Mass887.32
IUPAC Name2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N3O3S/c64-58(65)42-67-60-61-57(59(66)62-60)41-47-25-23-43(24-26-47)21-22-44-27-33-52(34-28-44)63(53-35-29-45(30-36-53)39-55(48-13-5-1-6-14-48)49-15-7-2-8-16-49)54-37-31-46(32-38-54)40-56(50-17-9-3-10-18-50)51-19-11-4-12-20-51/h1-41H,42H2,(H,64,65)(H,61,62,66)/b22-21+,57-41-
InChIKeyMMHVXQZXHBBKDE-UZFNTGINSA-N
XLogP14.15
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.11
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
CID 136504935
N-[4-(2,2-diphenylethenyl)phenyl]-N-[4-[2-[4-[2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-ethylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-ethylaniline
CID 72573965
N,N-diphenyl-4-[2-phenyl-2-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 68997880
4-(2,2-diphenylethenyl)-N,N-diphenylaniline;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylaniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-(2-phenylethenyl)aniline;ethane
CID 158855381
1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(2,2-diphenylethenyl)phenyl]aniline
CID 54461178
1,4-bis[(E)-2-[4-(2,2-diphenylethenyl)phenyl]ethenyl]benzene
CID 20678091
N-[4-(2,2-diphenylethenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159829697
N-[4-[2-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-3,4-dimethylaniline
CID 72573967
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
[4-[(Z)-2-[4-[4-(hydroxymethyl)-N-[4-(hydroxymethyl)phenyl]anilino]phenyl]-1-phenylethenyl]phenyl]methanol
CID 146521934
N-[4-[(E)-2-[4-[(E)-2-[4-[N-(2,6-dimethylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-2,6-dimethylaniline
CID 131974098

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 159374632) is 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)cc3)cc2)C(=O)N1.
What is the InChIKey of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is MMHVXQZXHBBKDE-UZFNTGINSA-N. The full InChI is InChI=1S/C60H45N3O3S/c64-58(65)42-67-60-61-57(59(66)62-60)41-47-25-23-43(24-26-47)21-22-44-27-33-52(34-28-44)63(53-35-29-45(30-36-53)39-55(48-13-5-1-6-14-48)49-15-7-2-8-16-49)54-37-31-46(32-38-54)40-56(50-17-9-3-10-18-50)51-19-11-4-12-20-51/h1-41H,42H2,(H,64,65)(H,61,62,66)/b22-21+,57-41-.
What are the key properties of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 888.11 g/mol, XLogP of 14.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 159374632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).