N-(4-ethenylphenyl)-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

C32H39B2NO4 — CID 142373817

IUPACN-(4-ethenylphenyl)-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
SMILESC=Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C32H39B2NO4/c1-10-23-11-17-26(18-12-23)35(27-19-13-24(14-20-27)33-36-29(2,3)30(4,5)37-33)28-21-15-25(16-22-28)34-38-31(6,7)32(8,9)39-34/h10-22H,1H2,2-9H3
InChIKeyZSQNAFWQCCVGOV-UHFFFAOYSA-N
MW523.29 g/mol
LogP6.40
Rot. Bonds6

About N-(4-ethenylphenyl)-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

N-(4-ethenylphenyl)-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 (PubChem CID 142373817) has the molecular formula C32H39B2NO4 and a molecular weight of 523.29 g/mol. Its IUPAC name is N-(4-ethenylphenyl)-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.

Molecular Properties

Compound NameN-(4-ethenylphenyl)-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
PubChem CID142373817
Molecular FormulaC32H39B2NO4
Molecular Weight523.29 g/mol
Exact Mass523.31
IUPAC NameN-(4-ethenylphenyl)-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
SMILESC=Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C32H39B2NO4/c1-10-23-11-17-26(18-12-23)35(27-19-13-24(14-20-27)33-36-29(2,3)30(4,5)37-33)28-21-15-25(16-22-28)34-38-31(6,7)32(8,9)39-34/h10-22H,1H2,2-9H3
InChIKeyZSQNAFWQCCVGOV-UHFFFAOYSA-N
XLogP6.40
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.29
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 132609991
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
2-[3,5-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170692995
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
CID 102196608
CID 102196608
N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
CID 154586874
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672
4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]-N-[4-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]aniline
CID 72575169
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
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613

Frequently Asked Questions

What is the IUPAC name of N-(4-ethenylphenyl)-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?
The IUPAC name of N-(4-ethenylphenyl)-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 142373817) is N-(4-ethenylphenyl)-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.
What is the SMILES notation for N-(4-ethenylphenyl)-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?
The canonical SMILES for N-(4-ethenylphenyl)-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 is C=Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of N-(4-ethenylphenyl)-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?
The InChIKey is ZSQNAFWQCCVGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39B2NO4/c1-10-23-11-17-26(18-12-23)35(27-19-13-24(14-20-27)33-36-29(2,3)30(4,5)37-33)28-21-15-25(16-22-28)34-38-31(6,7)32(8,9)39-34/h10-22H,1H2,2-9H3.
What are the key properties of N-(4-ethenylphenyl)-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?
N-(4-ethenylphenyl)-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 has a molecular weight of 523.29 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenylphenyl)-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 is sourced from PubChem (CID 142373817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).