2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

C33H41BN6O3 — CID 172783315

IUPAC2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(N)=O)OC1(C)C
InChIInChI=1S/C33H41BN6O3/c1-31(2)32(3,4)43-34(42-31)23-15-14-22-28(30-37-38-39-40(30)24-29(35)41)36-33(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,28,36H,14-15,22-24H2,1-4H3,(H2,35,41)
InChIKeyOOAKFBIKNNGETH-UHFFFAOYSA-N
MW580.54 g/mol
LogP5.04
Rot. Bonds13

About 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 172783315) has the molecular formula C33H41BN6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
PubChem CID172783315
Molecular FormulaC33H41BN6O3
Molecular Weight580.54 g/mol
Exact Mass580.33
IUPAC Name2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(N)=O)OC1(C)C
InChIInChI=1S/C33H41BN6O3/c1-31(2)32(3,4)43-34(42-31)23-15-14-22-28(30-37-38-39-40(30)24-29(35)41)36-33(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,28,36H,14-15,22-24H2,1-4H3,(H2,35,41)
InChIKeyOOAKFBIKNNGETH-UHFFFAOYSA-N
XLogP5.04
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The IUPAC name of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 172783315) is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The canonical SMILES for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(N)=O)OC1(C)C.
What is the InChIKey of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The InChIKey is OOAKFBIKNNGETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BN6O3/c1-31(2)32(3,4)43-34(42-31)23-15-14-22-28(30-37-38-39-40(30)24-29(35)41)36-33(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,28,36H,14-15,22-24H2,1-4H3,(H2,35,41).
What are the key properties of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide has a molecular weight of 580.54 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 172783315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).