N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C31H32BNO2 — CID 140957040

IUPACN-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32BNO2/c1-23-11-17-27(18-12-23)33(28-19-13-25(14-20-28)24-9-7-6-8-10-24)29-21-15-26(16-22-29)32-34-30(2,3)31(4,5)35-32/h6-22H,1-5H3
InChIKeyHAXNUFGRKNJSOS-UHFFFAOYSA-N
MW461.41 g/mol
LogP7.43
Rot. Bonds5

About N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 140957040) has the molecular formula C31H32BNO2 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID140957040
Molecular FormulaC31H32BNO2
Molecular Weight461.41 g/mol
Exact Mass461.25
IUPAC NameN-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32BNO2/c1-23-11-17-27(18-12-23)33(28-19-13-25(14-20-28)24-9-7-6-8-10-24)29-21-15-26(16-22-29)32-34-30(2,3)31(4,5)35-32/h6-22H,1-5H3
InChIKeyHAXNUFGRKNJSOS-UHFFFAOYSA-N
XLogP7.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 57.43
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,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
CID 174115756
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine
CID 164737678
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 166590872
N,N-bis(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[3-[[3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 161419120
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 174022170
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 140957040) is N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is HAXNUFGRKNJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BNO2/c1-23-11-17-27(18-12-23)33(28-19-13-25(14-20-28)24-9-7-6-8-10-24)29-21-15-26(16-22-29)32-34-30(2,3)31(4,5)35-32/h6-22H,1-5H3.
What are the key properties of N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 461.41 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 140957040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).