About 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran
4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran (PubChem CID 145108759) has the molecular formula C68H42OS2
and a molecular weight of 939.22 g/mol. Its IUPAC name is 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran.
Molecular Properties
| Compound Name | 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran |
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| PubChem CID | 145108759 |
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| Molecular Formula | C68H42OS2 |
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| Molecular Weight | 939.22 g/mol |
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| Exact Mass | 938.27 |
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| IUPAC Name | 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran |
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| SMILES | C1=CC(c2ccc(C=C3c4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4-c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)ccc43)cc2)C2Oc3ccccc3C2=C1 |
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| InChI | InChI=1S/C68H42OS2/c1-4-19-63-54(10-1)57-16-7-13-49(66(57)69-63)44-24-22-41(23-25-44)38-60-52-36-34-47(42-26-30-45(31-27-42)50-14-8-17-58-55-11-2-5-20-64(55)70-67(50)58)39-61(52)62-40-48(35-37-53(60)62)43-28-32-46(33-29-43)51-15-9-18-59-56-12-3-6-21-65(56)71-68(51)59/h1-40,49,66H |
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| InChIKey | GRURYVLUTVPMTM-UHFFFAOYSA-N |
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| XLogP | 19.16 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 939.22 |
| LogP ≤ 5 | 19.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran?
The IUPAC name of 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran (CID 145108759) is 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran.
What is the SMILES notation for 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran?
The canonical SMILES for 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran is C1=CC(c2ccc(C=C3c4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4-c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)ccc43)cc2)C2Oc3ccccc3C2=C1.
What is the InChIKey of 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran?
The InChIKey is GRURYVLUTVPMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42OS2/c1-4-19-63-54(10-1)57-16-7-13-49(66(57)69-63)44-24-22-41(23-25-44)38-60-52-36-34-47(42-26-30-45(31-27-42)50-14-8-17-58-55-11-2-5-20-64(55)70-67(50)58)39-61(52)62-40-48(35-37-53(60)62)43-28-32-46(33-29-43)51-15-9-18-59-56-12-3-6-21-65(56)71-68(51)59/h1-40,49,66H.
What are the key properties of 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran?
4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran has a molecular weight of 939.22 g/mol, XLogP of 19.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,6-bis(4-dibenzothiophen-4-ylphenyl)fluoren-9-ylidene]methyl]phenyl]-4,4a-dihydrodibenzofuran is sourced from PubChem (CID 145108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).