About 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide
4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide (PubChem CID 172762431) has the molecular formula C60H51Bi3N6O6S6
and a molecular weight of 1771.45 g/mol. Its IUPAC name is 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide.
Molecular Properties
| Compound Name | 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide |
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| PubChem CID | 172762431 |
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| Molecular Formula | C60H51Bi3N6O6S6 |
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| Molecular Weight | 1771.45 g/mol |
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| Exact Mass | 1770.16 |
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| IUPAC Name | 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide |
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| SMILES | C=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=C)cc2)c2cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)c2)cc1 |
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| InChI | InChI=1S/6C9H9NOS.C6H3.3Bi/c6*1-2-10-9(11)7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2,(H,10,11);1,4-5H;;;/q;;;;;;;3*+2/p-6 |
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| InChIKey | LWEKTAAWKTUVNT-UHFFFAOYSA-H |
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| XLogP | 10.77 |
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| TPSA | 174.60 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 12 |
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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
4 violations
| Rule | Value |
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| MW ≤ 500 | 1771.45 |
| LogP ≤ 5 | 10.77 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The IUPAC name of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide (CID 172762431) is 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide.
What is the SMILES notation for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The canonical SMILES for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide is C=CNC(=O)c1ccc(S[Bi](Sc2ccc(C(=O)NC=C)cc2)c2cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)cc([Bi](Sc3ccc(C(=O)NC=C)cc3)Sc3ccc(C(=O)NC=C)cc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
The InChIKey is LWEKTAAWKTUVNT-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H9NOS.C6H3.3Bi/c6*1-2-10-9(11)7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2,(H,10,11);1,4-5H;;;/q;;;;;;;3*+2/p-6.
What are the key properties of 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide?
4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide has a molecular weight of 1771.45 g/mol, XLogP of 10.77, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[bis[[4-(ethenylcarbamoyl)phenyl]sulfanyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]sulfanylbismuthanyl]sulfanyl-N-ethenylbenzamide is sourced from PubChem (CID 172762431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).