(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene

C40H32O2S2 — CID 177489702

IUPAC(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
SMILESCOC(/C=C/C=C1/C=C(c2ccccc2)Sc2ccccc21)=C(\C=C\C=C1\C=C(c2ccccc2)Sc2ccccc21)OC
InChIInChI=1S/C40H32O2S2/c1-41-35(23-13-19-31-27-39(29-15-5-3-6-16-29)43-37-25-11-9-21-33(31)37)36(42-2)24-14-20-32-28-40(30-17-7-4-8-18-30)44-38-26-12-10-22-34(32)38/h3-28H,1-2H3/b23-13+,24-14+,31-19-,32-20-,36-35+
InChIKeyBPXJZMZENRTNLH-QJTDQXQOSA-N
MW608.83 g/mol
LogP11.06
Rot. Bonds8

About (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene

(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene (PubChem CID 177489702) has the molecular formula C40H32O2S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene.

Molecular Properties

Compound Name(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
PubChem CID177489702
Molecular FormulaC40H32O2S2
Molecular Weight608.83 g/mol
Exact Mass608.18
IUPAC Name(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
SMILESCOC(/C=C/C=C1/C=C(c2ccccc2)Sc2ccccc21)=C(\C=C\C=C1\C=C(c2ccccc2)Sc2ccccc21)OC
InChIInChI=1S/C40H32O2S2/c1-41-35(23-13-19-31-27-39(29-15-5-3-6-16-29)43-37-25-11-9-21-33(31)37)36(42-2)24-14-20-32-28-40(30-17-7-4-8-18-30)44-38-26-12-10-22-34(32)38/h3-28H,1-2H3/b23-13+,24-14+,31-19-,32-20-,36-35+
InChIKeyBPXJZMZENRTNLH-QJTDQXQOSA-N
XLogP11.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 102318746
4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
CID 53440157
4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
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ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
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CID 127257196
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CID 11315014
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CID 118860906

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene?
The IUPAC name of (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene (CID 177489702) is (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene.
What is the SMILES notation for (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene?
The canonical SMILES for (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene is COC(/C=C/C=C1/C=C(c2ccccc2)Sc2ccccc21)=C(\C=C\C=C1\C=C(c2ccccc2)Sc2ccccc21)OC.
What is the InChIKey of (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene?
The InChIKey is BPXJZMZENRTNLH-QJTDQXQOSA-N. The full InChI is InChI=1S/C40H32O2S2/c1-41-35(23-13-19-31-27-39(29-15-5-3-6-16-29)43-37-25-11-9-21-33(31)37)36(42-2)24-14-20-32-28-40(30-17-7-4-8-18-30)44-38-26-12-10-22-34(32)38/h3-28H,1-2H3/b23-13+,24-14+,31-19-,32-20-,36-35+.
What are the key properties of (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene?
(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene has a molecular weight of 608.83 g/mol, XLogP of 11.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene is sourced from PubChem (CID 177489702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).