About [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (PubChem CID 172856676) has the molecular formula C60H45Bi3O12S6
and a molecular weight of 1777.35 g/mol. Its IUPAC name is [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.
Molecular Properties
| Compound Name | [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate |
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| PubChem CID | 172856676 |
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| Molecular Formula | C60H45Bi3O12S6 |
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| Molecular Weight | 1777.35 g/mol |
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| Exact Mass | 1776.06 |
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| IUPAC Name | [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)c2)cc1 |
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| InChI | InChI=1S/6C9H8O2S.C6H3.3Bi/c6*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2;1,4-5H;;;/q;;;;;;;3*+2/p-6 |
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| InChIKey | YUJQRFPTETYLGR-UHFFFAOYSA-H |
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| XLogP | 12.07 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 81 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1777.35 |
| LogP ≤ 5 | 12.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The IUPAC name of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (CID 172856676) is [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The canonical SMILES for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The InChIKey is YUJQRFPTETYLGR-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H8O2S.C6H3.3Bi/c6*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2;1,4-5H;;;/q;;;;;;;3*+2/p-6.
What are the key properties of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate has a molecular weight of 1777.35 g/mol, XLogP of 12.07, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is sourced from PubChem (CID 172856676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).