2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine

C28H36B2N2O3 — CID 143940897

IUPAC2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine
SMILESCB(OCCN(C)C)c1ccc(Oc2ccc(B(OCCN(C)C)C3=CC=CC#CC3)cc2)cc1
InChIInChI=1S/C28H36B2N2O3/c1-29(33-22-20-31(2)3)24-12-16-27(17-13-24)35-28-18-14-26(15-19-28)30(34-23-21-32(4)5)25-10-8-6-7-9-11-25/h6,8,10,12-19H,11,20-23H2,1-5H3
InChIKeyOEBMYOQHWVSIGP-UHFFFAOYSA-N
MW470.23 g/mol
LogP3.09
Rot. Bonds13

About 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine

2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine (PubChem CID 143940897) has the molecular formula C28H36B2N2O3 and a molecular weight of 470.23 g/mol. Its IUPAC name is 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine
PubChem CID143940897
Molecular FormulaC28H36B2N2O3
Molecular Weight470.23 g/mol
Exact Mass470.29
IUPAC Name2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine
SMILESCB(OCCN(C)C)c1ccc(Oc2ccc(B(OCCN(C)C)C3=CC=CC#CC3)cc2)cc1
InChIInChI=1S/C28H36B2N2O3/c1-29(33-22-20-31(2)3)24-12-16-27(17-13-24)35-28-18-14-26(15-19-28)30(34-23-21-32(4)5)25-10-8-6-7-9-11-25/h6,8,10,12-19H,11,20-23H2,1-5H3
InChIKeyOEBMYOQHWVSIGP-UHFFFAOYSA-N
XLogP3.09
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
CID 67391923
2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
CID 58413882
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
CID 58414175
N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
CID 159130335
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
CID 66918163
2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
CID 158438242
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858
4-[2-(dimethylamino)ethoxy]-N-(3-methylcyclobutyl)aniline
CID 104860156
[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
CID 53216473
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
2-[2-(dimethylamino)ethoxy-ethylboranyl]oxy-N,N-dimethylethanamine
CID 14742370
ethane;2-(3-methoxy-4-methylphenoxy)-N,N-dimethylethanamine
CID 144693051

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine (CID 143940897) is 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine is CB(OCCN(C)C)c1ccc(Oc2ccc(B(OCCN(C)C)C3=CC=CC#CC3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine?
The InChIKey is OEBMYOQHWVSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36B2N2O3/c1-29(33-22-20-31(2)3)24-12-16-27(17-13-24)35-28-18-14-26(15-19-28)30(34-23-21-32(4)5)25-10-8-6-7-9-11-25/h6,8,10,12-19H,11,20-23H2,1-5H3.
What are the key properties of 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine?
2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine has a molecular weight of 470.23 g/mol, XLogP of 3.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[cyclohepta-1,3-dien-5-yn-1-yl-[2-(dimethylamino)ethoxy]boranyl]phenoxy]phenyl]-methylboranyl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 143940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).