ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane

C28H48B2O4S — CID 144649662

IUPACethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane
SMILESCC.CC(C)(/C=C/B1OC(C)(C)C(C)(C)O1)c1ccc(C(C)(C)/C=C/B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C26H42B2O4S.C2H6/c1-21(2,15-17-27-29-23(5,6)24(7,8)30-27)19-13-14-20(33-19)22(3,4)16-18-28-31-25(9,10)26(11,12)32-28;1-2/h13-18H,1-12H3;1-2H3/b17-15+,18-16+;
InChIKeyCIUNYBNOEPXUMC-UZQGXGHZSA-N
MW502.38 g/mol
LogP7.70
Rot. Bonds6

About ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane (PubChem CID 144649662) has the molecular formula C28H48B2O4S and a molecular weight of 502.38 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane
PubChem CID144649662
Molecular FormulaC28H48B2O4S
Molecular Weight502.38 g/mol
Exact Mass502.35
IUPAC Nameethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane
SMILESCC.CC(C)(/C=C/B1OC(C)(C)C(C)(C)O1)c1ccc(C(C)(C)/C=C/B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C26H42B2O4S.C2H6/c1-21(2,15-17-27-29-23(5,6)24(7,8)30-27)19-13-14-20(33-19)22(3,4)16-18-28-31-25(9,10)26(11,12)32-28;1-2/h13-18H,1-12H3;1-2H3/b17-15+,18-16+;
InChIKeyCIUNYBNOEPXUMC-UZQGXGHZSA-N
XLogP7.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane (CID 144649662) is ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane is CC.CC(C)(/C=C/B1OC(C)(C)C(C)(C)O1)c1ccc(C(C)(C)/C=C/B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is CIUNYBNOEPXUMC-UZQGXGHZSA-N. The full InChI is InChI=1S/C26H42B2O4S.C2H6/c1-21(2,15-17-27-29-23(5,6)24(7,8)30-27)19-13-14-20(33-19)22(3,4)16-18-28-31-25(9,10)26(11,12)32-28;1-2/h13-18H,1-12H3;1-2H3/b17-15+,18-16+;.
What are the key properties of ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane?
ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 502.38 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5,5-tetramethyl-2-[(E)-3-methyl-3-[5-[(E)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]thiophen-2-yl]but-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 144649662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).