N-(4-butylphenyl)-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

C34H45B2NO4 — CID 22603579

IUPACN-(4-butylphenyl)-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
SMILESCCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C34H45B2NO4/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36/h13-24H,10-12H2,1-9H3
InChIKeyMRMUIYADKDRHAA-UHFFFAOYSA-N
MW553.36 g/mol
LogP7.10
Rot. Bonds8

About N-(4-butylphenyl)-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-butylphenyl)-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 22603579) has the molecular formula C34H45B2NO4 and a molecular weight of 553.36 g/mol. Its IUPAC name is N-(4-butylphenyl)-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-butylphenyl)-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 CID22603579
Molecular FormulaC34H45B2NO4
Molecular Weight553.36 g/mol
Exact Mass553.35
IUPAC NameN-(4-butylphenyl)-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
SMILESCCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C34H45B2NO4/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36/h13-24H,10-12H2,1-9H3
InChIKeyMRMUIYADKDRHAA-UHFFFAOYSA-N
XLogP7.10
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.36
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-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-butylphenyl)-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 22603579) is N-(4-butylphenyl)-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-butylphenyl)-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-butylphenyl)-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 CCCCc1ccc(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-butylphenyl)-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 MRMUIYADKDRHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45B2NO4/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36/h13-24H,10-12H2,1-9H3.
What are the key properties of N-(4-butylphenyl)-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-butylphenyl)-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 553.36 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-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 22603579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).