6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C46H76Br2O8S2 — CID 177441900

IUPAC6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COC1(OCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(OCC(CC)CCCC)(OCC(CC)CCCC)CO4)c2OC1
InChIInChI=1S/C46H76Br2O8S2/c1-9-17-21-33(13-5)25-53-45(54-26-34(14-6)22-18-10-2)29-49-37-39(51-31-45)43(47)57-41(37)42-38-40(44(48)58-42)52-32-46(30-50-38,55-27-35(15-7)23-19-11-3)56-28-36(16-8)24-20-12-4/h33-36H,9-32H2,1-8H3
InChIKeyPDDRPYBBVKKNTJ-UHFFFAOYSA-N
MW981.05 g/mol
LogP14.87
Rot. Bonds29

About 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 177441900) has the molecular formula C46H76Br2O8S2 and a molecular weight of 981.05 g/mol. Its IUPAC name is 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID177441900
Molecular FormulaC46H76Br2O8S2
Molecular Weight981.05 g/mol
Exact Mass978.33
IUPAC Name6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COC1(OCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(OCC(CC)CCCC)(OCC(CC)CCCC)CO4)c2OC1
InChIInChI=1S/C46H76Br2O8S2/c1-9-17-21-33(13-5)25-53-45(54-26-34(14-6)22-18-10-2)29-49-37-39(51-31-45)43(47)57-41(37)42-38-40(44(48)58-42)52-32-46(30-50-38,55-27-35(15-7)23-19-11-3)56-28-36(16-8)24-20-12-4/h33-36H,9-32H2,1-8H3
InChIKeyPDDRPYBBVKKNTJ-UHFFFAOYSA-N
XLogP14.87
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.05
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 177441900) is 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC(CC)COC1(OCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(OCC(CC)CCCC)(OCC(CC)CCCC)CO4)c2OC1.
What is the InChIKey of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is PDDRPYBBVKKNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76Br2O8S2/c1-9-17-21-33(13-5)25-53-45(54-26-34(14-6)22-18-10-2)29-49-37-39(51-31-45)43(47)57-41(37)42-38-40(44(48)58-42)52-32-46(30-50-38,55-27-35(15-7)23-19-11-3)56-28-36(16-8)24-20-12-4/h33-36H,9-32H2,1-8H3.
What are the key properties of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 981.05 g/mol, XLogP of 14.87, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxy)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 177441900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).