N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane

C26H36BN3O2 — CID 142309000

IUPACN,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane
SMILESCC.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc(C#Cc2ccc(N(C)C)cc2)nc[nH]1
InChIInChI=1S/C24H30BN3O2.C2H6/c1-18-16-20(25-29-23(2,3)24(4,5)30-25)11-13-21(27-17-26-18)12-8-19-9-14-22(15-10-19)28(6)7;1-2/h9-11,13-17H,1-7H3,(H,26,27);1-2H3/b18-16-,20-11+,21-13-;
InChIKeyIAPCFGYTOHVCRM-UETRYWERSA-N
MW433.41 g/mol
LogP4.63
Rot. Bonds2

About N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane

N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane (PubChem CID 142309000) has the molecular formula C26H36BN3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane
PubChem CID142309000
Molecular FormulaC26H36BN3O2
Molecular Weight433.41 g/mol
Exact Mass433.29
IUPAC NameN,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane
SMILESCC.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc(C#Cc2ccc(N(C)C)cc2)nc[nH]1
InChIInChI=1S/C24H30BN3O2.C2H6/c1-18-16-20(25-29-23(2,3)24(4,5)30-25)11-13-21(27-17-26-18)12-8-19-9-14-22(15-10-19)28(6)7;1-2/h9-11,13-17H,1-7H3,(H,26,27);1-2H3/b18-16-,20-11+,21-13-;
InChIKeyIAPCFGYTOHVCRM-UETRYWERSA-N
XLogP4.63
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane?
The IUPAC name of N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane (CID 142309000) is N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane.
What is the SMILES notation for N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane?
The canonical SMILES for N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane is CC.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc(C#Cc2ccc(N(C)C)cc2)nc[nH]1.
What is the InChIKey of N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane?
The InChIKey is IAPCFGYTOHVCRM-UETRYWERSA-N. The full InChI is InChI=1S/C24H30BN3O2.C2H6/c1-18-16-20(25-29-23(2,3)24(4,5)30-25)11-13-21(27-17-26-18)12-8-19-9-14-22(15-10-19)28(6)7;1-2/h9-11,13-17H,1-7H3,(H,26,27);1-2H3/b18-16-,20-11+,21-13-;.
What are the key properties of N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane?
N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane has a molecular weight of 433.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane is sourced from PubChem (CID 142309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).