3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium

C57H66AlBr3Cl4S9Y — CID 164981431

IUPAC3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium
SMILESBrc1cc(-c2cccs2)sc1-c1cccs1.C.CC(C)(C)Cl.CC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)s3)s2)s1.CC(C)(C)c1csc(-c2cc(Br)c(-c3cc(C(C)(C)C)cs3)s2)c1.Cl[Al](Cl)Cl.[Y]
InChIInChI=1S/2C20H23BrS3.C12H7BrS3.C4H9Cl.CH4.Al.3ClH.Y/c1-19(2,3)12-7-15(22-10-12)16-9-14(21)18(24-16)17-8-13(11-23-17)20(4,5)6;1-19(2,3)16-9-7-13(22-16)15-11-12(21)18(24-15)14-8-10-17(23-14)20(4,5)6;13-8-7-11(9-3-1-5-14-9)16-12(8)10-4-2-6-15-10;1-4(2,3)5;;;;;;/h2*7-11H,1-6H3;1-7H;1-3H3;1H4;;3*1H;/q;;;;;+3;;;;/p-3
InChIKeyFNURQAUKGPVSBY-UHFFFAOYSA-K
MW1537.17 g/mol
LogP27.44
Rot. Bonds6

About 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium

3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium (PubChem CID 164981431) has the molecular formula C57H66AlBr3Cl4S9Y and a molecular weight of 1537.17 g/mol. Its IUPAC name is 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium.

Molecular Properties

Compound Name3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium
PubChem CID164981431
Molecular FormulaC57H66AlBr3Cl4S9Y
Molecular Weight1537.17 g/mol
Exact Mass1530.78
IUPAC Name3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium
SMILESBrc1cc(-c2cccs2)sc1-c1cccs1.C.CC(C)(C)Cl.CC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)s3)s2)s1.CC(C)(C)c1csc(-c2cc(Br)c(-c3cc(C(C)(C)C)cs3)s2)c1.Cl[Al](Cl)Cl.[Y]
InChIInChI=1S/2C20H23BrS3.C12H7BrS3.C4H9Cl.CH4.Al.3ClH.Y/c1-19(2,3)12-7-15(22-10-12)16-9-14(21)18(24-16)17-8-13(11-23-17)20(4,5)6;1-19(2,3)16-9-7-13(22-16)15-11-12(21)18(24-15)14-8-10-17(23-14)20(4,5)6;13-8-7-11(9-3-1-5-14-9)16-12(8)10-4-2-6-15-10;1-4(2,3)5;;;;;;/h2*7-11H,1-6H3;1-7H;1-3H3;1H4;;3*1H;/q;;;;;+3;;;;/p-3
InChIKeyFNURQAUKGPVSBY-UHFFFAOYSA-K
XLogP27.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001537.17
LogP ≤ 527.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium?
The IUPAC name of 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium (CID 164981431) is 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium.
What is the SMILES notation for 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium?
The canonical SMILES for 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium is Brc1cc(-c2cccs2)sc1-c1cccs1.C.CC(C)(C)Cl.CC(C)(C)c1ccc(-c2cc(Br)c(-c3ccc(C(C)(C)C)s3)s2)s1.CC(C)(C)c1csc(-c2cc(Br)c(-c3cc(C(C)(C)C)cs3)s2)c1.Cl[Al](Cl)Cl.[Y].
What is the InChIKey of 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium?
The InChIKey is FNURQAUKGPVSBY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C20H23BrS3.C12H7BrS3.C4H9Cl.CH4.Al.3ClH.Y/c1-19(2,3)12-7-15(22-10-12)16-9-14(21)18(24-16)17-8-13(11-23-17)20(4,5)6;1-19(2,3)16-9-7-13(22-16)15-11-12(21)18(24-15)14-8-10-17(23-14)20(4,5)6;13-8-7-11(9-3-1-5-14-9)16-12(8)10-4-2-6-15-10;1-4(2,3)5;;;;;;/h2*7-11H,1-6H3;1-7H;1-3H3;1H4;;3*1H;/q;;;;;+3;;;;/p-3.
What are the key properties of 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium?
3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium has a molecular weight of 1537.17 g/mol, XLogP of 27.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-bis(4-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-bis(5-tert-butylthiophen-2-yl)thiophene;3-bromo-2,5-dithiophen-2-ylthiophene;2-chloro-2-methylpropane;methane;trichloroalumane;yttrium is sourced from PubChem (CID 164981431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).