N-(4-hexylphenyl)-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

C36H49B2NO4 — CID 58825933

IUPACN-(4-hexylphenyl)-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
SMILESCCCCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C36H49B2NO4/c1-10-11-12-13-14-27-15-21-30(22-16-27)39(31-23-17-28(18-24-31)37-40-33(2,3)34(4,5)41-37)32-25-19-29(20-26-32)38-42-35(6,7)36(8,9)43-38/h15-26H,10-14H2,1-9H3
InChIKeyIDERUTJWCACSAQ-UHFFFAOYSA-N
MW581.42 g/mol
LogP7.88
Rot. Bonds10

About N-(4-hexylphenyl)-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

N-(4-hexylphenyl)-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 (PubChem CID 58825933) has the molecular formula C36H49B2NO4 and a molecular weight of 581.42 g/mol. Its IUPAC name is N-(4-hexylphenyl)-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.

Molecular Properties

Compound NameN-(4-hexylphenyl)-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
PubChem CID58825933
Molecular FormulaC36H49B2NO4
Molecular Weight581.42 g/mol
Exact Mass581.38
IUPAC NameN-(4-hexylphenyl)-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
SMILESCCCCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C36H49B2NO4/c1-10-11-12-13-14-27-15-21-30(22-16-27)39(31-23-17-28(18-24-31)37-40-33(2,3)34(4,5)41-37)32-25-19-29(20-26-32)38-42-35(6,7)36(8,9)43-38/h15-26H,10-14H2,1-9H3
InChIKeyIDERUTJWCACSAQ-UHFFFAOYSA-N
XLogP7.88
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hexylphenyl)-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?
The IUPAC name of N-(4-hexylphenyl)-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 58825933) is N-(4-hexylphenyl)-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.
What is the SMILES notation for N-(4-hexylphenyl)-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?
The canonical SMILES for N-(4-hexylphenyl)-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 is CCCCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of N-(4-hexylphenyl)-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?
The InChIKey is IDERUTJWCACSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49B2NO4/c1-10-11-12-13-14-27-15-21-30(22-16-27)39(31-23-17-28(18-24-31)37-40-33(2,3)34(4,5)41-37)32-25-19-29(20-26-32)38-42-35(6,7)36(8,9)43-38/h15-26H,10-14H2,1-9H3.
What are the key properties of N-(4-hexylphenyl)-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?
N-(4-hexylphenyl)-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 has a molecular weight of 581.42 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexylphenyl)-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 is sourced from PubChem (CID 58825933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).