6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde

C32H47BrO2S — CID 171608428

IUPAC6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(Br)c(OCC(CC)CCCC)cc2-c2sc(C=O)cc21
InChIInChI=1S/C32H47BrO2S/c1-5-9-12-14-17-32(18-15-13-10-6-2)27-21-29(33)30(35-23-24(8-4)16-11-7-3)20-26(27)31-28(32)19-25(22-34)36-31/h19-22,24H,5-18,23H2,1-4H3
InChIKeyVUZMXDSUOKAHMX-UHFFFAOYSA-N
MW575.70 g/mol
LogP11.13
Rot. Bonds18

About 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde

6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde (PubChem CID 171608428) has the molecular formula C32H47BrO2S and a molecular weight of 575.70 g/mol. Its IUPAC name is 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde
PubChem CID171608428
Molecular FormulaC32H47BrO2S
Molecular Weight575.70 g/mol
Exact Mass574.25
IUPAC Name6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(Br)c(OCC(CC)CCCC)cc2-c2sc(C=O)cc21
InChIInChI=1S/C32H47BrO2S/c1-5-9-12-14-17-32(18-15-13-10-6-2)27-21-29(33)30(35-23-24(8-4)16-11-7-3)20-26(27)31-28(32)19-25(22-34)36-31/h19-22,24H,5-18,23H2,1-4H3
InChIKeyVUZMXDSUOKAHMX-UHFFFAOYSA-N
XLogP11.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde?
The IUPAC name of 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde (CID 171608428) is 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde.
What is the SMILES notation for 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde?
The canonical SMILES for 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde is CCCCCCC1(CCCCCC)c2cc(Br)c(OCC(CC)CCCC)cc2-c2sc(C=O)cc21.
What is the InChIKey of 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde?
The InChIKey is VUZMXDSUOKAHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BrO2S/c1-5-9-12-14-17-32(18-15-13-10-6-2)27-21-29(33)30(35-23-24(8-4)16-11-7-3)20-26(27)31-28(32)19-25(22-34)36-31/h19-22,24H,5-18,23H2,1-4H3.
What are the key properties of 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde?
6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde has a molecular weight of 575.70 g/mol, XLogP of 11.13, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde is sourced from PubChem (CID 171608428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).