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

C60H45N5O6S2 — CID 87107457

IUPAC2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=COCSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N5O6S2/c66-39-71-40-73-60-62-55(58(70)64-60)37-47-21-17-42(18-22-47)12-14-44-25-31-51(32-26-44)65(52-33-27-45(28-34-52)35-53(48-7-3-1-4-8-48)49-9-5-2-6-10-49)50-29-23-43(24-30-50)13-11-41-15-19-46(20-16-41)36-54-57(69)63-59(61-54)72-38-56(67)68/h1-37,39H,38,40H2,(H,67,68)(H,61,63,69)(H,62,64,70)/b13-11+,14-12+,54-36-,55-37-
InChIKeyMFPVFIBMBJFEJM-APCSGYKXSA-N
MW996.18 g/mol
LogP12.42
Rot. Bonds17

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

2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 87107457) has the molecular formula C60H45N5O6S2 and a molecular weight of 996.18 g/mol. Its IUPAC name is 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID87107457
Molecular FormulaC60H45N5O6S2
Molecular Weight996.18 g/mol
Exact Mass995.28
IUPAC Name2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=COCSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N5O6S2/c66-39-71-40-73-60-62-55(58(70)64-60)37-47-21-17-42(18-22-47)12-14-44-25-31-51(32-26-44)65(52-33-27-45(28-34-52)35-53(48-7-3-1-4-8-48)49-9-5-2-6-10-49)50-29-23-43(24-30-50)13-11-41-15-19-46(20-16-41)36-54-57(69)63-59(61-54)72-38-56(67)68/h1-37,39H,38,40H2,(H,67,68)(H,61,63,69)(H,62,64,70)/b13-11+,14-12+,54-36-,55-37-
InChIKeyMFPVFIBMBJFEJM-APCSGYKXSA-N
XLogP12.42
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]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-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 87107457) is 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]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-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]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-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is O=COCSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1.
What is the InChIKey of 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is MFPVFIBMBJFEJM-APCSGYKXSA-N. The full InChI is InChI=1S/C60H45N5O6S2/c66-39-71-40-73-60-62-55(58(70)64-60)37-47-21-17-42(18-22-47)12-14-44-25-31-51(32-26-44)65(52-33-27-45(28-34-52)35-53(48-7-3-1-4-8-48)49-9-5-2-6-10-49)50-29-23-43(24-30-50)13-11-41-15-19-46(20-16-41)36-54-57(69)63-59(61-54)72-38-56(67)68/h1-37,39H,38,40H2,(H,67,68)(H,61,63,69)(H,62,64,70)/b13-11+,14-12+,54-36-,55-37-.
What are the key properties of 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 996.18 g/mol, XLogP of 12.42, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z)-4-[[4-[(E)-2-[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-[4-[(Z)-[2-(formyloxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87107457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).