ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane

C132H358B4O9 — CID 157344225

IUPACethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane
SMILESC=O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/4C7H15BO2.13C3H8.32C2H6.CH2O/c4*1-6(2)7(3,4)10-8(5)9-6;13*1-3-2;33*1-2/h4*1-5H3;13*3H2,1-2H3;32*1-2H3;1H2
InChIKeyBGTMIJSQXMOPSM-UHFFFAOYSA-N
MW2133.55 g/mol
LogP57.90
Rot. Bonds

About ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane

ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane (PubChem CID 157344225) has the molecular formula C132H358B4O9 and a molecular weight of 2133.55 g/mol. Its IUPAC name is ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane.

Molecular Properties

Compound Nameethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane
PubChem CID157344225
Molecular FormulaC132H358B4O9
Molecular Weight2133.55 g/mol
Exact Mass2132.79
IUPAC Nameethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane
SMILESC=O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/4C7H15BO2.13C3H8.32C2H6.CH2O/c4*1-6(2)7(3,4)10-8(5)9-6;13*1-3-2;33*1-2/h4*1-5H3;13*3H2,1-2H3;32*1-2H3;1H2
InChIKeyBGTMIJSQXMOPSM-UHFFFAOYSA-N
XLogP57.90
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002133.55
LogP ≤ 557.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 132837451
4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane) 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane)
CID 90313861
CID 139038606
CID 139038606
2,2',2'',2'''-((2R,4R)-Pentane-1,2,4,5-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416682
CID 141504423
CID 141504423
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 164967588
Iodomethane;4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 165032269
4,4,5,5-Tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 132837452
1,1,2,2-Tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethene
CID 168441010
4,4,5,5-Tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 177454416
4,4,5,5-Tetramethyl-2-[1,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 177595912

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane?
The IUPAC name of ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane (CID 157344225) is ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane.
What is the SMILES notation for ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane?
The canonical SMILES for ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane is C=O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.
What is the InChIKey of ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane?
The InChIKey is BGTMIJSQXMOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H15BO2.13C3H8.32C2H6.CH2O/c4*1-6(2)7(3,4)10-8(5)9-6;13*1-3-2;33*1-2/h4*1-5H3;13*3H2,1-2H3;32*1-2H3;1H2.
What are the key properties of ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane?
ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane has a molecular weight of 2133.55 g/mol, XLogP of 57.90, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane is sourced from PubChem (CID 157344225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).