About 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene (PubChem CID 53440157) has the molecular formula C40H31ClS2
and a molecular weight of 611.28 g/mol. Its IUPAC name is 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene.
Molecular Properties
| Compound Name | 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene |
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| PubChem CID | 53440157 |
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| Molecular Formula | C40H31ClS2 |
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| Molecular Weight | 611.28 g/mol |
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| Exact Mass | 610.16 |
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| IUPAC Name | 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene |
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| SMILES | ClC1=C(C=CC2=CC(c3ccccc3)Sc3ccccc32)CCCC1=CC=C1C=C(c2ccccc2)Sc2ccccc21 |
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| InChI | InChI=1S/C40H31ClS2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27,38H,11,16-17H2 |
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| InChIKey | CUCPCTMHFPCKHK-UHFFFAOYSA-N |
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| XLogP | 12.31 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.28 |
| LogP ≤ 5 | 12.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The IUPAC name of 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene (CID 53440157) is 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene.
What is the SMILES notation for 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The canonical SMILES for 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene is ClC1=C(C=CC2=CC(c3ccccc3)Sc3ccccc32)CCCC1=CC=C1C=C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The InChIKey is CUCPCTMHFPCKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31ClS2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27,38H,11,16-17H2.
What are the key properties of 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene has a molecular weight of 611.28 g/mol, XLogP of 12.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene is sourced from PubChem (CID 53440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).