About buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310318) has the molecular formula C41H28F3NO3S3
and a molecular weight of 735.87 g/mol. Its IUPAC name is buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 142310318 |
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| Molecular Formula | C41H28F3NO3S3 |
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| Molecular Weight | 735.87 g/mol |
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| Exact Mass | 735.12 |
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| IUPAC Name | buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate |
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| SMILES | C=CC=C.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F |
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| InChI | InChI=1S/C37H22F3NO3S3.C4H6/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26;1-3-4-2/h1-22H;3-4H,1-2H2 |
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| InChIKey | ZICIZHYKTOWZCM-UHFFFAOYSA-N |
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| XLogP | 13.15 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.87 |
| LogP ≤ 5 | 13.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310318) is buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is C=CC=C.O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is ZICIZHYKTOWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO3S3.C4H6/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26;1-3-4-2/h1-22H;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 735.87 g/mol, XLogP of 13.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).