lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate

C35H55B2LiO7S2 — CID 159919070

IUPAClithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.COc1c(C)c(C)cc2sc(B(O)O)cc12.COc1c(C)c(C)cc2sccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H13BO3S.C11H12OS.C9H21BO3.C4H9.Li/c1-6-4-9-8(11(15-3)7(6)2)5-10(16-9)12(13)14;1-7-6-10-9(4-5-13-10)11(12-3)8(7)2;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h4-5,13-14H,1-3H3;4-6H,1-3H3;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyOWGBAELLRXNZBU-UHFFFAOYSA-N
MW680.52 g/mol
LogP5.60
Rot. Bonds10

About lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate

lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate (PubChem CID 159919070) has the molecular formula C35H55B2LiO7S2 and a molecular weight of 680.52 g/mol. Its IUPAC name is lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate.

Molecular Properties

Compound Namelithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate
PubChem CID159919070
Molecular FormulaC35H55B2LiO7S2
Molecular Weight680.52 g/mol
Exact Mass680.37
IUPAC Namelithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.COc1c(C)c(C)cc2sc(B(O)O)cc12.COc1c(C)c(C)cc2sccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H13BO3S.C11H12OS.C9H21BO3.C4H9.Li/c1-6-4-9-8(11(15-3)7(6)2)5-10(16-9)12(13)14;1-7-6-10-9(4-5-13-10)11(12-3)8(7)2;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h4-5,13-14H,1-3H3;4-6H,1-3H3;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyOWGBAELLRXNZBU-UHFFFAOYSA-N
XLogP5.60
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate?
The IUPAC name of lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate (CID 159919070) is lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate.
What is the SMILES notation for lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate?
The canonical SMILES for lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate is CC(C)OB(OC(C)C)OC(C)C.COc1c(C)c(C)cc2sc(B(O)O)cc12.COc1c(C)c(C)cc2sccc12.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate?
The InChIKey is OWGBAELLRXNZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO3S.C11H12OS.C9H21BO3.C4H9.Li/c1-6-4-9-8(11(15-3)7(6)2)5-10(16-9)12(13)14;1-7-6-10-9(4-5-13-10)11(12-3)8(7)2;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;/h4-5,13-14H,1-3H3;4-6H,1-3H3;7-9H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate?
lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate has a molecular weight of 680.52 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;4-methoxy-5,6-dimethyl-1-benzothiophene;(4-methoxy-5,6-dimethyl-1-benzothiophen-2-yl)boronic acid;tripropan-2-yl borate is sourced from PubChem (CID 159919070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).