3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline

C29H28BN3O3 — CID 102489216

IUPAC3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OB(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28BN3O3/c1-3-32(4-2)28-18-15-23(22-31-26-16-19-27(20-17-26)33(34)35)29(21-28)36-30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-22H,3-4H2,1-2H3/b31-22+
InChIKeyWTGOKTMWQPPNAS-DFKUXCBWSA-N
MW477.37 g/mol
LogP5.38
Rot. Bonds10

About 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline

3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline (PubChem CID 102489216) has the molecular formula C29H28BN3O3 and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline.

Molecular Properties

Compound Name3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline
PubChem CID102489216
Molecular FormulaC29H28BN3O3
Molecular Weight477.37 g/mol
Exact Mass477.22
IUPAC Name3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OB(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28BN3O3/c1-3-32(4-2)28-18-15-23(22-31-26-16-19-27(20-17-26)33(34)35)29(21-28)36-30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-22H,3-4H2,1-2H3/b31-22+
InChIKeyWTGOKTMWQPPNAS-DFKUXCBWSA-N
XLogP5.38
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline?
The IUPAC name of 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline (CID 102489216) is 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline.
What is the SMILES notation for 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline?
The canonical SMILES for 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline is CCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OB(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline?
The InChIKey is WTGOKTMWQPPNAS-DFKUXCBWSA-N. The full InChI is InChI=1S/C29H28BN3O3/c1-3-32(4-2)28-18-15-23(22-31-26-16-19-27(20-17-26)33(34)35)29(21-28)36-30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-22H,3-4H2,1-2H3/b31-22+.
What are the key properties of 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline?
3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline has a molecular weight of 477.37 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylboranyloxy-N,N-diethyl-4-[(4-nitrophenyl)iminomethyl]aniline is sourced from PubChem (CID 102489216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).