[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate

C54H38O2S7 — CID 164944898

About [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate

[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate (PubChem CID 164944898) has the molecular formula C54H38O2S7 and a molecular weight of 943.37 g/mol. Its IUPAC name is [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
• PubChem CID: 164944898
• Molecular Formula: C54H38O2S7
• Molecular Weight: 943.37 g/mol
• Exact Mass: 942.09
• IUPAC Name: [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cccc2c(SCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)cccc12
• InChI: InChI=1S/C54H38O2S7/c1-2-50(55)56-42-22-9-18-35-34(42)17-10-26-43(35)57-30-54(31-58-47-27-11-19-39-36-14-3-6-23-44(36)61-51(39)47,32-59-48-28-12-20-40-37-15-4-7-24-45(37)62-52(40)48)33-60-49-29-13-21-41-38-16-5-8-25-46(38)63-53(41)49/h2-29H,1,30-33H2
• InChIKey: ASDWQKLINPZXML-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.37
LogP ≤ 5	17.49
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 [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate?

The IUPAC name of [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate (CID 164944898) is [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate.

What is the SMILES notation for [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate?

The canonical SMILES for [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate is C=CC(=O)Oc1cccc2c(SCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)cccc12.

What is the InChIKey of [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate?

The InChIKey is ASDWQKLINPZXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O2S7/c1-2-50(55)56-42-22-9-18-35-34(42)17-10-26-43(35)57-30-54(31-58-47-27-11-19-39-36-14-3-6-23-44(36)61-51(39)47,32-59-48-28-12-20-40-37-15-4-7-24-45(37)62-52(40)48)33-60-49-29-13-21-41-38-16-5-8-25-46(38)63-53(41)49/h2-29H,1,30-33H2.

What are the key properties of [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate?

[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate has a molecular weight of 943.37 g/mol, XLogP of 17.49, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate is sourced from PubChem (CID 164944898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).