1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one

C38H52Br2OS4 — CID 66653183

IUPAC1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
SMILESCCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCC)c2sc(C(=O)C(CC)CCCC)cc12
InChIInChI=1S/C38H52Br2OS4/c1-5-9-12-14-16-18-21-27-23-31(39)43-34(27)36-29-25-30(33(41)26(8-4)20-11-7-3)42-37(29)38(45-36)35-28(24-32(40)44-35)22-19-17-15-13-10-6-2/h23-26H,5-22H2,1-4H3
InChIKeyQFOHHZOTQGSUEC-UHFFFAOYSA-N
MW812.91 g/mol
LogP16.15
Rot. Bonds22

About 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one

1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one (PubChem CID 66653183) has the molecular formula C38H52Br2OS4 and a molecular weight of 812.91 g/mol. Its IUPAC name is 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
PubChem CID66653183
Molecular FormulaC38H52Br2OS4
Molecular Weight812.91 g/mol
Exact Mass810.13
IUPAC Name1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
SMILESCCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCC)c2sc(C(=O)C(CC)CCCC)cc12
InChIInChI=1S/C38H52Br2OS4/c1-5-9-12-14-16-18-21-27-23-31(39)43-34(27)36-29-25-30(33(41)26(8-4)20-11-7-3)42-37(29)38(45-36)35-28(24-32(40)44-35)22-19-17-15-13-10-6-2/h23-26H,5-22H2,1-4H3
InChIKeyQFOHHZOTQGSUEC-UHFFFAOYSA-N
XLogP16.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one (CID 66653183) is 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one is CCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCC)c2sc(C(=O)C(CC)CCCC)cc12.
What is the InChIKey of 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one?
The InChIKey is QFOHHZOTQGSUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52Br2OS4/c1-5-9-12-14-16-18-21-27-23-31(39)43-34(27)36-29-25-30(33(41)26(8-4)20-11-7-3)42-37(29)38(45-36)35-28(24-32(40)44-35)22-19-17-15-13-10-6-2/h23-26H,5-22H2,1-4H3.
What are the key properties of 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one?
1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one has a molecular weight of 812.91 g/mol, XLogP of 16.15, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(5-bromo-3-octylthiophen-2-yl)thieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 66653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).