CID 68821869

C29H39BFNO4Si — CID 68821869

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(NC(=O)c2ccc(C3(F)CC3)cc2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H39BFNO4Si/c1-25(2,3)37-36-26(4,5)23-21(30-34-27(6,7)28(8,9)35-30)11-10-12-22(23)32-24(33)19-13-15-20(16-14-19)29(31)17-18-29/h10-16H,17-18H2,1-9H3,(H,32,33)
InChIKeyRAGPVLCNJHBXHF-UHFFFAOYSA-N
MW523.53 g/mol
LogP6.29
Rot. Bonds7

About CID 68821869

CID 68821869 (PubChem CID 68821869) has the molecular formula C29H39BFNO4Si and a molecular weight of 523.53 g/mol.

Molecular Properties

Compound NameCID 68821869
PubChem CID68821869
Molecular FormulaC29H39BFNO4Si
Molecular Weight523.53 g/mol
Exact Mass523.27
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(NC(=O)c2ccc(C3(F)CC3)cc2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H39BFNO4Si/c1-25(2,3)37-36-26(4,5)23-21(30-34-27(6,7)28(8,9)35-30)11-10-12-22(23)32-24(33)19-13-15-20(16-14-19)29(31)17-18-29/h10-16H,17-18H2,1-9H3,(H,32,33)
InChIKeyRAGPVLCNJHBXHF-UHFFFAOYSA-N
XLogP6.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide
CID 154134299
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993
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
CID 162234380
CID 162234380
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
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
bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
CID 66909894
6-cyclopropyl-N-[2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 90071631
2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 142478499
[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl] N-tert-butylcarbamate
CID 175190815
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106

Frequently Asked Questions

What is the IUPAC name of CID 68821869?
The IUPAC name of CID 68821869 (CID 68821869) is not available.
What is the SMILES notation for CID 68821869?
The canonical SMILES for CID 68821869 is CC(C)(C)[Si]OC(C)(C)c1c(NC(=O)c2ccc(C3(F)CC3)cc2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 68821869?
The InChIKey is RAGPVLCNJHBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BFNO4Si/c1-25(2,3)37-36-26(4,5)23-21(30-34-27(6,7)28(8,9)35-30)11-10-12-22(23)32-24(33)19-13-15-20(16-14-19)29(31)17-18-29/h10-16H,17-18H2,1-9H3,(H,32,33).
What are the key properties of CID 68821869?
CID 68821869 has a molecular weight of 523.53 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68821869 is sourced from PubChem (CID 68821869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).