N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline

C28H42BN3O2 — CID 169054225

IUPACN-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
SMILESCCCCCCN(CCCC)c1ccc(/N=N/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C28H42BN3O2/c1-7-9-11-12-22-32(21-10-8-2)26-19-17-25(18-20-26)31-30-24-15-13-23(14-16-24)29-33-27(3,4)28(5,6)34-29/h13-20H,7-12,21-22H2,1-6H3/b31-30+
InChIKeyLJXNXVHSLAZBMG-NVQSTNCTSA-N
MW463.48 g/mol
LogP7.59
Rot. Bonds12

About N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline

N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline (PubChem CID 169054225) has the molecular formula C28H42BN3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
PubChem CID169054225
Molecular FormulaC28H42BN3O2
Molecular Weight463.48 g/mol
Exact Mass463.34
IUPAC NameN-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
SMILESCCCCCCN(CCCC)c1ccc(/N=N/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C28H42BN3O2/c1-7-9-11-12-22-32(21-10-8-2)26-19-17-25(18-20-26)31-30-24-15-13-23(14-16-24)29-33-27(3,4)28(5,6)34-29/h13-20H,7-12,21-22H2,1-6H3/b31-30+
InChIKeyLJXNXVHSLAZBMG-NVQSTNCTSA-N
XLogP7.59
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
CID 162474758
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dihexylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline
CID 160810467
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
CID 89267555
N,N-diheptyl-4-methylaniline
CID 20558578
N,4-dibutyl-N-octylaniline
CID 175203597

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline?
The IUPAC name of N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline (CID 169054225) is N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline.
What is the SMILES notation for N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline?
The canonical SMILES for N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline is CCCCCCN(CCCC)c1ccc(/N=N/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline?
The InChIKey is LJXNXVHSLAZBMG-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H42BN3O2/c1-7-9-11-12-22-32(21-10-8-2)26-19-17-25(18-20-26)31-30-24-15-13-23(14-16-24)29-33-27(3,4)28(5,6)34-29/h13-20H,7-12,21-22H2,1-6H3/b31-30+.
What are the key properties of N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline?
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline has a molecular weight of 463.48 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline is sourced from PubChem (CID 169054225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).