[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate

C162H114O8S19 — CID 167702529

IUPAC[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)cc2ccccc12.C=CC(=O)Oc1cc(SCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)c2ccccc2c1.C=CC(=O)Oc1cccc2cc(OCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/2C54H38O3S6.C54H38O2S7/c1-2-50(55)57-43-20-9-13-34-29-35(27-28-36(34)43)56-30-54(31-58-47-24-10-17-40-37-14-3-6-21-44(37)61-51(40)47,32-59-48-25-11-18-41-38-15-4-7-22-45(38)62-52(41)48)33-60-49-26-12-19-42-39-16-5-8-23-46(39)63-53(42)49;1-2-50(55)57-43-29-35(28-34-14-3-4-15-36(34)43)56-30-54(31-58-47-25-11-19-40-37-16-5-8-22-44(37)61-51(40)47,32-59-48-26-12-20-41-38-17-6-9-23-45(38)62-52(41)48)33-60-49-27-13-21-42-39-18-7-10-24-46(39)63-53(42)49;1-2-50(55)56-35-28-34-14-3-4-15-36(34)49(29-35)60-33-54(30-57-46-25-11-19-40-37-16-5-8-22-43(37)61-51(40)46,31-58-47-26-12-20-41-38-17-6-9-23-44(38)62-52(41)47)32-59-48-27-13-21-42-39-18-7-10-24-45(39)63-53(42)48/h3*2-29H,1,30-33H2
InChIKeyYPPLZDROGIOPCK-UHFFFAOYSA-N
MW2797.96 g/mol
LogP51.04
Rot. Bonds42

About [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate

[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate (PubChem CID 167702529) has the molecular formula C162H114O8S19 and a molecular weight of 2797.96 g/mol. Its IUPAC name is [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
PubChem CID167702529
Molecular FormulaC162H114O8S19
Molecular Weight2797.96 g/mol
Exact Mass2794.32
IUPAC Name[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)cc2ccccc12.C=CC(=O)Oc1cc(SCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)c2ccccc2c1.C=CC(=O)Oc1cccc2cc(OCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/2C54H38O3S6.C54H38O2S7/c1-2-50(55)57-43-20-9-13-34-29-35(27-28-36(34)43)56-30-54(31-58-47-24-10-17-40-37-14-3-6-21-44(37)61-51(40)47,32-59-48-25-11-18-41-38-15-4-7-22-45(38)62-52(41)48)33-60-49-26-12-19-42-39-16-5-8-23-46(39)63-53(42)49;1-2-50(55)57-43-29-35(28-34-14-3-4-15-36(34)43)56-30-54(31-58-47-25-11-19-40-37-16-5-8-22-44(37)61-51(40)47,32-59-48-26-12-20-41-38-17-6-9-23-45(38)62-52(41)48)33-60-49-27-13-21-42-39-18-7-10-24-46(39)63-53(42)49;1-2-50(55)56-35-28-34-14-3-4-15-36(34)49(29-35)60-33-54(30-57-46-25-11-19-40-37-16-5-8-22-43(37)61-51(40)46,31-58-47-26-12-20-41-38-17-6-9-23-44(38)62-52(41)47)32-59-48-27-13-21-42-39-18-7-10-24-45(39)63-53(42)48/h3*2-29H,1,30-33H2
InChIKeyYPPLZDROGIOPCK-UHFFFAOYSA-N
XLogP51.04
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002797.96
LogP ≤ 551.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate with MolForge

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Related Compounds

[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
CID 158638472
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
CID 167537271
naphthalen-1-yl prop-2-enoate
CID 10192638
[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
CID 161093750
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392
2-bromoacetyl bromide;3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propan-1-ol;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] 2-bromoacetate;prop-2-enoic acid
CID 167587957
[6,8-di(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 163762483
1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
CID 146356569
[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 167646587
[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
CID 155793020

Frequently Asked Questions

What is the IUPAC name of [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate?
The IUPAC name of [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate (CID 167702529) is [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1cc(OCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)cc2ccccc12.C=CC(=O)Oc1cc(SCC(CSc2cccc3c2sc2ccccc23)(CSc2cccc3c2sc2ccccc23)CSc2cccc3c2sc2ccccc23)c2ccccc2c1.C=CC(=O)Oc1cccc2cc(OCC(CSc3cccc4c3sc3ccccc34)(CSc3cccc4c3sc3ccccc34)CSc3cccc4c3sc3ccccc34)ccc12.
What is the InChIKey of [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate?
The InChIKey is YPPLZDROGIOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H38O3S6.C54H38O2S7/c1-2-50(55)57-43-20-9-13-34-29-35(27-28-36(34)43)56-30-54(31-58-47-24-10-17-40-37-14-3-6-21-44(37)61-51(40)47,32-59-48-25-11-18-41-38-15-4-7-22-45(38)62-52(41)48)33-60-49-26-12-19-42-39-16-5-8-23-46(39)63-53(42)49;1-2-50(55)57-43-29-35(28-34-14-3-4-15-36(34)43)56-30-54(31-58-47-25-11-19-40-37-16-5-8-22-44(37)61-51(40)47,32-59-48-26-12-20-41-38-17-6-9-23-45(38)62-52(41)48)33-60-49-27-13-21-42-39-18-7-10-24-46(39)63-53(42)49;1-2-50(55)56-35-28-34-14-3-4-15-36(34)49(29-35)60-33-54(30-57-46-25-11-19-40-37-16-5-8-22-43(37)61-51(40)46,31-58-47-26-12-20-41-38-17-6-9-23-44(38)62-52(41)47)32-59-48-27-13-21-42-39-18-7-10-24-45(39)63-53(42)48/h3*2-29H,1,30-33H2.
What are the key properties of [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate?
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate has a molecular weight of 2797.96 g/mol, XLogP of 51.04, 42 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 167702529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).