7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C72H114O8S2 — CID 139117216

IUPAC7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(-c2sc(-c3sc(-c4cc(OCCCCCCCCCCCC)ccc4OCCCCCCCCCCCC)c4c3OCCO4)c3c2OCCO3)c1
InChIInChI=1S/C72H114O8S2/c1-5-9-13-17-21-25-29-33-37-41-49-73-59-45-47-63(75-51-43-39-35-31-27-23-19-15-11-7-3)61(57-59)69-65-67(79-55-53-77-65)71(81-69)72-68-66(78-54-56-80-68)70(82-72)62-58-60(74-50-42-38-34-30-26-22-18-14-10-6-2)46-48-64(62)76-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,57-58H,5-44,49-56H2,1-4H3
InChIKeyZZGAAJZAOOCGGT-UHFFFAOYSA-N
MW1171.83 g/mol
LogP23.55
Rot. Bonds51

About 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 139117216) has the molecular formula C72H114O8S2 and a molecular weight of 1171.83 g/mol. Its IUPAC name is 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID139117216
Molecular FormulaC72H114O8S2
Molecular Weight1171.83 g/mol
Exact Mass1170.80
IUPAC Name7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(-c2sc(-c3sc(-c4cc(OCCCCCCCCCCCC)ccc4OCCCCCCCCCCCC)c4c3OCCO4)c3c2OCCO3)c1
InChIInChI=1S/C72H114O8S2/c1-5-9-13-17-21-25-29-33-37-41-49-73-59-45-47-63(75-51-43-39-35-31-27-23-19-15-11-7-3)61(57-59)69-65-67(79-55-53-77-65)71(81-69)72-68-66(78-54-56-80-68)70(82-72)62-58-60(74-50-42-38-34-30-26-22-18-14-10-6-2)46-48-64(62)76-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,57-58H,5-44,49-56H2,1-4H3
InChIKeyZZGAAJZAOOCGGT-UHFFFAOYSA-N
XLogP23.55
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.83
LogP ≤ 523.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 139117216) is 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c(-c2sc(-c3sc(-c4cc(OCCCCCCCCCCCC)ccc4OCCCCCCCCCCCC)c4c3OCCO4)c3c2OCCO3)c1.
What is the InChIKey of 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is ZZGAAJZAOOCGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H114O8S2/c1-5-9-13-17-21-25-29-33-37-41-49-73-59-45-47-63(75-51-43-39-35-31-27-23-19-15-11-7-3)61(57-59)69-65-67(79-55-53-77-65)71(81-69)72-68-66(78-54-56-80-68)70(82-72)62-58-60(74-50-42-38-34-30-26-22-18-14-10-6-2)46-48-64(62)76-52-44-40-36-32-28-24-20-16-12-8-4/h45-48,57-58H,5-44,49-56H2,1-4H3.
What are the key properties of 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 1171.83 g/mol, XLogP of 23.55, 51 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-didodecoxyphenyl)-5-[7-(2,5-didodecoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 139117216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).