N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline

C36H40BNO2 — CID 154586874

IUPACN,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
SMILESCC1(C)OB(c2ccc(C3(c4ccc(N(c5ccccc5)c5ccccc5)cc4)CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C36H40BNO2/c1-34(2)35(3,4)40-37(39-34)30-22-18-28(19-23-30)36(26-12-7-13-27-36)29-20-24-33(25-21-29)38(31-14-8-5-9-15-31)32-16-10-6-11-17-32/h5-6,8-11,14-25H,7,12-13,26-27H2,1-4H3
InChIKeyOZBYEPUMXDFKMP-UHFFFAOYSA-N
MW529.53 g/mol
LogP8.71
Rot. Bonds6

About N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline

N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline (PubChem CID 154586874) has the molecular formula C36H40BNO2 and a molecular weight of 529.53 g/mol. Its IUPAC name is N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
PubChem CID154586874
Molecular FormulaC36H40BNO2
Molecular Weight529.53 g/mol
Exact Mass529.32
IUPAC NameN,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
SMILESCC1(C)OB(c2ccc(C3(c4ccc(N(c5ccccc5)c5ccccc5)cc4)CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C36H40BNO2/c1-34(2)35(3,4)40-37(39-34)30-22-18-28(19-23-30)36(26-12-7-13-27-36)29-20-24-33(25-21-29)38(31-14-8-5-9-15-31)32-16-10-6-11-17-32/h5-6,8-11,14-25H,7,12-13,26-27H2,1-4H3
InChIKeyOZBYEPUMXDFKMP-UHFFFAOYSA-N
XLogP8.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 58.71
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

2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 87837292
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
4-cyclooctyl-N-[4-[1-[4-(N-[4-(4-cyclooctylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline
CID 164800997
4-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-[4-[4-(4-cyclohexylphenyl)phenyl]phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline
CID 164800976
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
ethane;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 156728878
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,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline?
The IUPAC name of N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline (CID 154586874) is N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline is CC1(C)OB(c2ccc(C3(c4ccc(N(c5ccccc5)c5ccccc5)cc4)CCCCC3)cc2)OC1(C)C.
What is the InChIKey of N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline?
The InChIKey is OZBYEPUMXDFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BNO2/c1-34(2)35(3,4)40-37(39-34)30-22-18-28(19-23-30)36(26-12-7-13-27-36)29-20-24-33(25-21-29)38(31-14-8-5-9-15-31)32-16-10-6-11-17-32/h5-6,8-11,14-25H,7,12-13,26-27H2,1-4H3.
What are the key properties of N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline?
N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline has a molecular weight of 529.53 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline is sourced from PubChem (CID 154586874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).