[4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate

C42H32Bi2O8S4 — CID 172785244

About [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate

[4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (PubChem CID 172785244) has the molecular formula C42H32Bi2O8S4 and a molecular weight of 1210.94 g/mol. Its IUPAC name is [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
• PubChem CID: 172785244
• Molecular Formula: C42H32Bi2O8S4
• Molecular Weight: 1210.94 g/mol
• Exact Mass: 1210.06
• IUPAC Name: [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2ccc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc2)cc1
• InChI: InChI=1S/4C9H8O2S.C6H4.2Bi/c4*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;/h4*2-6,12H,1H2;1-2,5-6H;;/q;;;;;2*+2/p-4
• InChIKey: OUMWVNUUDLBIRZ-UHFFFAOYSA-J
• XLogP: 8.61
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.94
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?

The IUPAC name of [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (CID 172785244) is [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.

What is the SMILES notation for [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?

The canonical SMILES for [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2ccc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc2)cc1.

What is the InChIKey of [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?

The InChIKey is OUMWVNUUDLBIRZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H8O2S.C6H4.2Bi/c4*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;/h4*2-6,12H,1H2;1-2,5-6H;;/q;;;;;2*+2/p-4.

What are the key properties of [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?

[4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate has a molecular weight of 1210.94 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is sourced from PubChem (CID 172785244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).