N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane

C26H34BNO2 — CID 145177184

IUPACN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane
SMILESCC.CC1(C)OB(c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C24H28BNO2.C2H6/c1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5,7-9,11-18H,6,10H2,1-4H3;1-2H3
InChIKeyXAPUKUYMCQYOKA-UHFFFAOYSA-N
MW403.38 g/mol
LogP6.38
Rot. Bonds4

About N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane

N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane (PubChem CID 145177184) has the molecular formula C26H34BNO2 and a molecular weight of 403.38 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane
PubChem CID145177184
Molecular FormulaC26H34BNO2
Molecular Weight403.38 g/mol
Exact Mass403.27
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane
SMILESCC.CC1(C)OB(c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C24H28BNO2.C2H6/c1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5,7-9,11-18H,6,10H2,1-4H3;1-2H3
InChIKeyXAPUKUYMCQYOKA-UHFFFAOYSA-N
XLogP6.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142408522
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
CID 154586874
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
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
4-tert-butyl-N-(4-tert-butylphenyl)-N-cyclohexa-1,5-dien-1-ylaniline;ethane
CID 142315205
N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
N-cyclohexa-1,5-dien-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 71051952
N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
CID 174115756

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane (CID 145177184) is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane is CC.CC1(C)OB(c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane?
The InChIKey is XAPUKUYMCQYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BNO2.C2H6/c1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-2/h5,7-9,11-18H,6,10H2,1-4H3;1-2H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane?
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane has a molecular weight of 403.38 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane is sourced from PubChem (CID 145177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).