1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide

C26H43BN2O4 — CID 102082053

IUPAC1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
SMILESCC(C)N(C(=O)c1cccc(C(=O)N(C(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C26H43BN2O4/c1-16(2)28(17(3)4)23(30)20-14-13-15-21(24(31)29(18(5)6)19(7)8)22(20)27-32-25(9,10)26(11,12)33-27/h13-19H,1-12H3
InChIKeyQPEWPJZGLNULHY-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.50
Rot. Bonds7

About 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide

1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 102082053) has the molecular formula C26H43BN2O4 and a molecular weight of 458.45 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
PubChem CID102082053
Molecular FormulaC26H43BN2O4
Molecular Weight458.45 g/mol
Exact Mass458.33
IUPAC Name1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
SMILESCC(C)N(C(=O)c1cccc(C(=O)N(C(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C26H43BN2O4/c1-16(2)28(17(3)4)23(30)20-14-13-15-21(24(31)29(18(5)6)19(7)8)22(20)27-32-25(9,10)26(11,12)33-27/h13-19H,1-12H3
InChIKeyQPEWPJZGLNULHY-UHFFFAOYSA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide (CID 102082053) is 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide is CC(C)N(C(=O)c1cccc(C(=O)N(C(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1)C(C)C.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is QPEWPJZGLNULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BN2O4/c1-16(2)28(17(3)4)23(30)20-14-13-15-21(24(31)29(18(5)6)19(7)8)22(20)27-32-25(9,10)26(11,12)33-27/h13-19H,1-12H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide?
1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 458.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 102082053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).