1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine

C14H21BN2O2 — CID 145386788

IUPAC1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(B2OC(C)(C)C(C)(C)O2)=CC=C/C1=N\C
InChIInChI=1S/C14H21BN2O2/c1-13(2)14(3,4)19-15(18-13)10-8-7-9-11(16-5)12(10)17-6/h7-9H,1-6H3/b16-11+,17-12-
InChIKeyNUPRWFQEDASRAR-LZTIWXADSA-N
MW260.15 g/mol
LogP2.26
Rot. Bonds1

About 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine

1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 145386788) has the molecular formula C14H21BN2O2 and a molecular weight of 260.15 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID145386788
Molecular FormulaC14H21BN2O2
Molecular Weight260.15 g/mol
Exact Mass260.17
IUPAC Name1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(B2OC(C)(C)C(C)(C)O2)=CC=C/C1=N\C
InChIInChI=1S/C14H21BN2O2/c1-13(2)14(3,4)19-15(18-13)10-8-7-9-11(16-5)12(10)17-6/h7-9H,1-6H3/b16-11+,17-12-
InChIKeyNUPRWFQEDASRAR-LZTIWXADSA-N
XLogP2.26
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[5,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 152792101
2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70807512
formamide;(6Z)-6-[(2-methylpropan-2-yl)oxymethylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-imine
CID 145050747
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
4,4,5,5-tetramethyl-2-(5-methyl-3,4-dihydro-2H-pyran-6-yl)-1,3,2-dioxaborolane
CID 175150224
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole
CID 89469179

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine (CID 145386788) is 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine is C/N=C1/C(B2OC(C)(C)C(C)(C)O2)=CC=C/C1=N\C.
What is the InChIKey of 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is NUPRWFQEDASRAR-LZTIWXADSA-N. The full InChI is InChI=1S/C14H21BN2O2/c1-13(2)14(3,4)19-15(18-13)10-8-7-9-11(16-5)12(10)17-6/h7-9H,1-6H3/b16-11+,17-12-.
What are the key properties of 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 260.15 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145386788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).