6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane

C80H132Br4O4S5 — CID 163461880

IUPAC6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane
SMILESC.C.CC1CC(C)Oc2cscc2O1.CCCCCCCCc1c(Br)sc(-c2sc(-c3sc(Br)c(CCCCCCCC)c3CCCCCCCC)c3c2OC(C)CC(C)O3)c1CCCCCCCC.CCCCCCCCc1c(Br)sc(Br)c1CCCCCCCC
InChIInChI=1S/C49H78Br2O2S3.C20H34Br2S.C9H12O2S.2CH4/c1-7-11-15-19-23-27-31-38-40(33-29-25-21-17-13-9-3)48(50)55-44(38)46-42-43(53-37(6)35-36(5)52-42)47(54-46)45-39(32-28-24-20-16-12-8-2)41(49(51)56-45)34-30-26-22-18-14-10-4;1-3-5-7-9-11-13-15-17-18(20(22)23-19(17)21)16-14-12-10-8-6-4-2;1-6-3-7(2)11-9-5-12-4-8(9)10-6;;/h36-37H,7-35H2,1-6H3;3-16H2,1-2H3;4-7H,3H2,1-2H3;2*1H4
InChIKeyBPHAXIFXKOGDKT-UHFFFAOYSA-N
MW1637.88 g/mol
LogP32.32
Rot. Bonds44

About 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane

6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane (PubChem CID 163461880) has the molecular formula C80H132Br4O4S5 and a molecular weight of 1637.88 g/mol. Its IUPAC name is 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane.

Molecular Properties

Compound Name6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane
PubChem CID163461880
Molecular FormulaC80H132Br4O4S5
Molecular Weight1637.88 g/mol
Exact Mass1632.55
IUPAC Name6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane
SMILESC.C.CC1CC(C)Oc2cscc2O1.CCCCCCCCc1c(Br)sc(-c2sc(-c3sc(Br)c(CCCCCCCC)c3CCCCCCCC)c3c2OC(C)CC(C)O3)c1CCCCCCCC.CCCCCCCCc1c(Br)sc(Br)c1CCCCCCCC
InChIInChI=1S/C49H78Br2O2S3.C20H34Br2S.C9H12O2S.2CH4/c1-7-11-15-19-23-27-31-38-40(33-29-25-21-17-13-9-3)48(50)55-44(38)46-42-43(53-37(6)35-36(5)52-42)47(54-46)45-39(32-28-24-20-16-12-8-2)41(49(51)56-45)34-30-26-22-18-14-10-4;1-3-5-7-9-11-13-15-17-18(20(22)23-19(17)21)16-14-12-10-8-6-4-2;1-6-3-7(2)11-9-5-12-4-8(9)10-6;;/h36-37H,7-35H2,1-6H3;3-16H2,1-2H3;4-7H,3H2,1-2H3;2*1H4
InChIKeyBPHAXIFXKOGDKT-UHFFFAOYSA-N
XLogP32.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.88
LogP ≤ 532.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane?
The IUPAC name of 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane (CID 163461880) is 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane.
What is the SMILES notation for 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane?
The canonical SMILES for 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane is C.C.CC1CC(C)Oc2cscc2O1.CCCCCCCCc1c(Br)sc(-c2sc(-c3sc(Br)c(CCCCCCCC)c3CCCCCCCC)c3c2OC(C)CC(C)O3)c1CCCCCCCC.CCCCCCCCc1c(Br)sc(Br)c1CCCCCCCC.
What is the InChIKey of 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane?
The InChIKey is BPHAXIFXKOGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78Br2O2S3.C20H34Br2S.C9H12O2S.2CH4/c1-7-11-15-19-23-27-31-38-40(33-29-25-21-17-13-9-3)48(50)55-44(38)46-42-43(53-37(6)35-36(5)52-42)47(54-46)45-39(32-28-24-20-16-12-8-2)41(49(51)56-45)34-30-26-22-18-14-10-4;1-3-5-7-9-11-13-15-17-18(20(22)23-19(17)21)16-14-12-10-8-6-4-2;1-6-3-7(2)11-9-5-12-4-8(9)10-6;;/h36-37H,7-35H2,1-6H3;3-16H2,1-2H3;4-7H,3H2,1-2H3;2*1H4.
What are the key properties of 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane?
6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane has a molecular weight of 1637.88 g/mol, XLogP of 32.32, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(5-bromo-3,4-dioctylthiophen-2-yl)-2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;2,5-dibromo-3,4-dioctylthiophene;2,4-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;methane is sourced from PubChem (CID 163461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).