N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide

C38H42B2N2O6 — CID 132518972

IUPACN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
SMILESCC1(C)OB(c2ccccc2NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccccc4B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C38H42B2N2O6/c1-35(2)36(3,4)46-39(45-35)29-13-9-11-15-31(29)41-33(43)27-21-17-25(18-22-27)26-19-23-28(24-20-26)34(44)42-32-16-12-10-14-30(32)40-47-37(5,6)38(7,8)48-40/h9-24H,1-8H3,(H,41,43)(H,42,44)
InChIKeyFEOOOTLVZHLGGL-UHFFFAOYSA-N
MW644.39 g/mol
LogP6.46
Rot. Bonds7

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

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 132518972) has the molecular formula C38H42B2N2O6 and a molecular weight of 644.39 g/mol. Its IUPAC name is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID132518972
Molecular FormulaC38H42B2N2O6
Molecular Weight644.39 g/mol
Exact Mass644.32
IUPAC NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
SMILESCC1(C)OB(c2ccccc2NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccccc4B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C38H42B2N2O6/c1-35(2)36(3,4)46-39(45-35)29-13-9-11-15-31(29)41-33(43)27-21-17-25(18-22-27)26-19-23-28(24-20-26)34(44)42-32-16-12-10-14-30(32)40-47-37(5,6)38(7,8)48-40/h9-24H,1-8H3,(H,41,43)(H,42,44)
InChIKeyFEOOOTLVZHLGGL-UHFFFAOYSA-N
XLogP6.46
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.39
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57415689
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide
CID 154134299
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 87628838
N-(2-acetylphenyl)-4-phenylbenzamide
CID 4799727
CID 68821869
CID 68821869
4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide
CID 175585090
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide (CID 132518972) is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide is CC1(C)OB(c2ccccc2NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccccc4B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C.
What is the InChIKey of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is FEOOOTLVZHLGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42B2N2O6/c1-35(2)36(3,4)46-39(45-35)29-13-9-11-15-31(29)41-33(43)27-21-17-25(18-22-27)26-19-23-28(24-20-26)34(44)42-32-16-12-10-14-30(32)40-47-37(5,6)38(7,8)48-40/h9-24H,1-8H3,(H,41,43)(H,42,44).
What are the key properties of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide?
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 644.39 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 132518972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).