chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)

C48H82B3ClF2N6O6 — CID 163787343

IUPACchlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)
SMILESCC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2)OC1(C)C.CF.CF.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Clc1ccccc1
InChIInChI=1S/C12H24B2O4.C12H17BO2.C6H5Cl.2C6H9N3.2C2H6.2CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-4-7-5(2)9-6(3)8-4;4*1-2/h1-8H3;5-9H,1-4H3;1-5H;2*1-3H3;2*1-2H3;2*1H3
InChIKeyMTRKPPQMXMEOFW-UHFFFAOYSA-N
MW945.10 g/mol
LogP11.39
Rot. Bonds2

About chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)

chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) (PubChem CID 163787343) has the molecular formula C48H82B3ClF2N6O6 and a molecular weight of 945.10 g/mol. Its IUPAC name is chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine).

Molecular Properties

Compound Namechlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)
PubChem CID163787343
Molecular FormulaC48H82B3ClF2N6O6
Molecular Weight945.10 g/mol
Exact Mass944.62
IUPAC Namechlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)
SMILESCC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2)OC1(C)C.CF.CF.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Clc1ccccc1
InChIInChI=1S/C12H24B2O4.C12H17BO2.C6H5Cl.2C6H9N3.2C2H6.2CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-4-7-5(2)9-6(3)8-4;4*1-2/h1-8H3;5-9H,1-4H3;1-5H;2*1-3H3;2*1-2H3;2*1H3
InChIKeyMTRKPPQMXMEOFW-UHFFFAOYSA-N
XLogP11.39
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)?
The IUPAC name of chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) (CID 163787343) is chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine).
What is the SMILES notation for chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)?
The canonical SMILES for chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) is CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2)OC1(C)C.CF.CF.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)?
The InChIKey is MTRKPPQMXMEOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H17BO2.C6H5Cl.2C6H9N3.2C2H6.2CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-4-7-5(2)9-6(3)8-4;4*1-2/h1-8H3;5-9H,1-4H3;1-5H;2*1-3H3;2*1-2H3;2*1H3.
What are the key properties of chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine)?
chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) has a molecular weight of 945.10 g/mol, XLogP of 11.39, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;ethane;fluoromethane;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,4,6-trimethyl-1,3,5-triazine) is sourced from PubChem (CID 163787343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).