[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate

C54H38O3S6 — CID 164944909

About [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate

[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate (PubChem CID 164944909) has the molecular formula C54H38O3S6 and a molecular weight of 927.30 g/mol. Its IUPAC name is [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
• PubChem CID: 164944909
• Molecular Formula: C54H38O3S6
• Molecular Weight: 927.30 g/mol
• Exact Mass: 926.11
• IUPAC Name: [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cccc2ccc(OCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)cc12
• InChI: InChI=1S/C54H38O3S6/c1-2-50(55)57-43-20-9-13-34-27-28-35(29-42(34)43)56-30-54(31-58-47-24-10-17-39-36-14-3-6-21-44(36)61-51(39)47,32-59-48-25-11-18-40-37-15-4-7-22-45(37)62-52(40)48)33-60-49-26-12-19-41-38-16-5-8-23-46(38)63-53(41)49/h2-29H,1,30-33H2
• InChIKey: QFOJWYQHVUIZMR-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 35.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.30
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate?

The IUPAC name of [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate (CID 164944909) is [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate.

What is the SMILES notation for [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate?

The canonical SMILES for [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate is C=CC(=O)Oc1cccc2ccc(OCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)cc12.

What is the InChIKey of [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate?

The InChIKey is QFOJWYQHVUIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O3S6/c1-2-50(55)57-43-20-9-13-34-27-28-35(29-42(34)43)56-30-54(31-58-47-24-10-17-39-36-14-3-6-21-44(36)61-51(39)47,32-59-48-25-11-18-40-37-15-4-7-22-45(37)62-52(40)48)33-60-49-26-12-19-41-38-16-5-8-23-46(38)63-53(41)49/h2-29H,1,30-33H2.

What are the key properties of [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate?

[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate has a molecular weight of 927.30 g/mol, XLogP of 16.78, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate is sourced from PubChem (CID 164944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).