14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene

C68H104O4S2 — CID 132582202

IUPAC14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2cc3c(-c4cc(OCCCCCCCCCC)ccc4OCCCCCCCCCC)cc2CSCc2cccc(c2)CSC3)c1
InChIInChI=1S/C68H104O4S2/c1-5-9-13-17-21-25-29-33-44-69-61-40-42-67(71-46-35-31-27-23-19-15-11-7-3)65(51-61)63-49-60-56-74-54-58-39-37-38-57(48-58)53-73-55-59(63)50-64(60)66-52-62(70-45-34-30-26-22-18-14-10-6-2)41-43-68(66)72-47-36-32-28-24-20-16-12-8-4/h37-43,48-52H,5-36,44-47,53-56H2,1-4H3
InChIKeyUKNBJMFUASOIDY-UHFFFAOYSA-N
MW1049.71 g/mol
LogP22.28
Rot. Bonds42

About 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene

14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene (PubChem CID 132582202) has the molecular formula C68H104O4S2 and a molecular weight of 1049.71 g/mol. Its IUPAC name is 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene.

Molecular Properties

Compound Name14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene
PubChem CID132582202
Molecular FormulaC68H104O4S2
Molecular Weight1049.71 g/mol
Exact Mass1048.74
IUPAC Name14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2cc3c(-c4cc(OCCCCCCCCCC)ccc4OCCCCCCCCCC)cc2CSCc2cccc(c2)CSC3)c1
InChIInChI=1S/C68H104O4S2/c1-5-9-13-17-21-25-29-33-44-69-61-40-42-67(71-46-35-31-27-23-19-15-11-7-3)65(51-61)63-49-60-56-74-54-58-39-37-38-57(48-58)53-73-55-59(63)50-64(60)66-52-62(70-45-34-30-26-22-18-14-10-6-2)41-43-68(66)72-47-36-32-28-24-20-16-12-8-4/h37-43,48-52H,5-36,44-47,53-56H2,1-4H3
InChIKeyUKNBJMFUASOIDY-UHFFFAOYSA-N
XLogP22.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.71
LogP ≤ 522.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57023723
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CID 6425371
sodium 3-octoxyphenolate
CID 159078373

Frequently Asked Questions

What is the IUPAC name of 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene?
The IUPAC name of 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene (CID 132582202) is 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene.
What is the SMILES notation for 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene?
The canonical SMILES for 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene is CCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2cc3c(-c4cc(OCCCCCCCCCC)ccc4OCCCCCCCCCC)cc2CSCc2cccc(c2)CSC3)c1.
What is the InChIKey of 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene?
The InChIKey is UKNBJMFUASOIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104O4S2/c1-5-9-13-17-21-25-29-33-44-69-61-40-42-67(71-46-35-31-27-23-19-15-11-7-3)65(51-61)63-49-60-56-74-54-58-39-37-38-57(48-58)53-73-55-59(63)50-64(60)66-52-62(70-45-34-30-26-22-18-14-10-6-2)41-43-68(66)72-47-36-32-28-24-20-16-12-8-4/h37-43,48-52H,5-36,44-47,53-56H2,1-4H3.
What are the key properties of 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene?
14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene has a molecular weight of 1049.71 g/mol, XLogP of 22.28, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-bis(2,5-didecoxyphenyl)-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(15),5(18),6,8,13,16-hexaene is sourced from PubChem (CID 132582202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).