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

C24H26BNO2 — CID 176656505

IUPAC4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C24H26BNO2/c1-23(2)24(3,4)28-25(27-23)21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(26)16-12-20/h5-16H,26H2,1-4H3
InChIKeyQYSRMOJVICOWNQ-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.90
Rot. Bonds3

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

4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline (PubChem CID 176656505) has the molecular formula C24H26BNO2 and a molecular weight of 371.29 g/mol. Its IUPAC name is 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
PubChem CID176656505
Molecular FormulaC24H26BNO2
Molecular Weight371.29 g/mol
Exact Mass371.21
IUPAC Name4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C24H26BNO2/c1-23(2)24(3,4)28-25(27-23)21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(26)16-12-20/h5-16H,26H2,1-4H3
InChIKeyQYSRMOJVICOWNQ-UHFFFAOYSA-N
XLogP4.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
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
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
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
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
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
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
CID 67042001
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline?
The IUPAC name of 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline (CID 176656505) is 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline.
What is the SMILES notation for 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline?
The canonical SMILES for 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline is CC1(C)OB(c2ccc(-c3ccc(-c4ccc(N)cc4)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline?
The InChIKey is QYSRMOJVICOWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BNO2/c1-23(2)24(3,4)28-25(27-23)21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(26)16-12-20/h5-16H,26H2,1-4H3.
What are the key properties of 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline?
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline has a molecular weight of 371.29 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 176656505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).