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

C32H41B2NO4 — CID 59012512

IUPAC2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1
InChIInChI=1S/C32H41B2NO4/c1-22-11-20-28(23(2)21-22)35(26-16-12-24(13-17-26)33-36-29(3,4)30(5,6)37-33)27-18-14-25(15-19-27)34-38-31(7,8)32(9,10)39-34/h11-21H,1-10H3
InChIKeyDLFRDNYYHOKDPC-UHFFFAOYSA-N
MW525.31 g/mol
LogP6.37
Rot. Bonds5

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

2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (PubChem CID 59012512) has the molecular formula C32H41B2NO4 and a molecular weight of 525.31 g/mol. Its IUPAC name is 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
PubChem CID59012512
Molecular FormulaC32H41B2NO4
Molecular Weight525.31 g/mol
Exact Mass525.32
IUPAC Name2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
SMILESCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1
InChIInChI=1S/C32H41B2NO4/c1-22-11-20-28(23(2)21-22)35(26-16-12-24(13-17-26)33-36-29(3,4)30(5,6)37-33)27-18-14-25(15-19-27)34-38-31(7,8)32(9,10)39-34/h11-21H,1-10H3
InChIKeyDLFRDNYYHOKDPC-UHFFFAOYSA-N
XLogP6.37
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.31
LogP ≤ 56.37
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

3-N,6-N-bis(2,4-dimethylphenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737717
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159150809
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
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
N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
CID 23594446
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-phenylaniline
CID 86720787
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
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171736781
3-N-(2,4-dimethylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 54226446

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The IUPAC name of 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (CID 59012512) is 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The canonical SMILES for 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is Cc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
The InChIKey is DLFRDNYYHOKDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41B2NO4/c1-22-11-20-28(23(2)21-22)35(26-16-12-24(13-17-26)33-36-29(3,4)30(5,6)37-33)27-18-14-25(15-19-27)34-38-31(7,8)32(9,10)39-34/h11-21H,1-10H3.
What are the key properties of 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?
2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline has a molecular weight of 525.31 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is sourced from PubChem (CID 59012512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).