tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H53BIN2O7P3 — CID 159671599

IUPACtert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)ON=O.CC1(C)OB(c2ccccc2P(C)(C)=O)OC1(C)C.CP(C)(=O)c1ccccc1I.CP(C)(=O)c1ccccc1N
InChIInChI=1S/C14H22BO3P.C8H10IOP.C8H12NOP.C4H9NO2/c1-13(2)14(3,4)18-15(17-13)11-9-7-8-10-12(11)19(5,6)16;2*1-11(2,10)8-6-4-3-5-7(8)9;1-4(2,3)7-5-6/h7-10H,1-6H3;3-6H,1-2H3;3-6H,9H2,1-2H3;1-3H3
InChIKeyMUBMDOBDBWMJAN-UHFFFAOYSA-N
MW832.44 g/mol
LogP7.77
Rot. Bonds5

About tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159671599) has the molecular formula C34H53BIN2O7P3 and a molecular weight of 832.44 g/mol. Its IUPAC name is tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159671599
Molecular FormulaC34H53BIN2O7P3
Molecular Weight832.44 g/mol
Exact Mass832.22
IUPAC Nametert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)ON=O.CC1(C)OB(c2ccccc2P(C)(C)=O)OC1(C)C.CP(C)(=O)c1ccccc1I.CP(C)(=O)c1ccccc1N
InChIInChI=1S/C14H22BO3P.C8H10IOP.C8H12NOP.C4H9NO2/c1-13(2)14(3,4)18-15(17-13)11-9-7-8-10-12(11)19(5,6)16;2*1-11(2,10)8-6-4-3-5-7(8)9;1-4(2,3)7-5-6/h7-10H,1-6H3;3-6H,1-2H3;3-6H,9H2,1-2H3;1-3H3
InChIKeyMUBMDOBDBWMJAN-UHFFFAOYSA-N
XLogP7.77
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.44
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159671599) is tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)ON=O.CC1(C)OB(c2ccccc2P(C)(C)=O)OC1(C)C.CP(C)(=O)c1ccccc1I.CP(C)(=O)c1ccccc1N.
What is the InChIKey of tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MUBMDOBDBWMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BO3P.C8H10IOP.C8H12NOP.C4H9NO2/c1-13(2)14(3,4)18-15(17-13)11-9-7-8-10-12(11)19(5,6)16;2*1-11(2,10)8-6-4-3-5-7(8)9;1-4(2,3)7-5-6/h7-10H,1-6H3;3-6H,1-2H3;3-6H,9H2,1-2H3;1-3H3.
What are the key properties of tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 832.44 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl nitrite;2-dimethylphosphorylaniline;1-dimethylphosphoryl-2-iodobenzene;2-(2-dimethylphosphorylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159671599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).