CID 176939627

C29H32B5F2N3O3 — CID 176939627

IUPAC—
SMILESCC.[B]C([B])([B])Nc1cc(C(=O)O)ccc1C1CC2(CCN1C([B])([B])c1c(OC)cc(C)c3[nH]ccc13)CC(F)(F)C2
InChIInChI=1S/C27H26B5F2N3O3.C2H6/c1-14-9-20(40-2)21(17-5-7-35-22(14)17)26(28,29)37-8-6-24(12-25(33,34)13-24)11-19(37)16-4-3-15(23(38)39)10-18(16)36-27(30,31)32;1-2/h3-5,7,9-10,19,35-36H,6,8,11-13H2,1-2H3,(H,38,39);1-2H3
InChIKeyOBCSHPOLGUDQJH-UHFFFAOYSA-N
MW562.65 g/mol
LogP4.44
Rot. Bonds7

About CID 176939627

CID 176939627 (PubChem CID 176939627) has the molecular formula C29H32B5F2N3O3 and a molecular weight of 562.65 g/mol.

Molecular Properties

Compound NameCID 176939627
PubChem CID176939627
Molecular FormulaC29H32B5F2N3O3
Molecular Weight562.65 g/mol
Exact Mass563.29
IUPAC Name—
SMILESCC.[B]C([B])([B])Nc1cc(C(=O)O)ccc1C1CC2(CCN1C([B])([B])c1c(OC)cc(C)c3[nH]ccc13)CC(F)(F)C2
InChIInChI=1S/C27H26B5F2N3O3.C2H6/c1-14-9-20(40-2)21(17-5-7-35-22(14)17)26(28,29)37-8-6-24(12-25(33,34)13-24)11-19(37)16-4-3-15(23(38)39)10-18(16)36-27(30,31)32;1-2/h3-5,7,9-10,19,35-36H,6,8,11-13H2,1-2H3,(H,38,39);1-2H3
InChIKeyOBCSHPOLGUDQJH-UHFFFAOYSA-N
XLogP4.44
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.44
H-Bond Donors ≤ 53
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 CID 176939627?
The IUPAC name of CID 176939627 (CID 176939627) is not available.
What is the SMILES notation for CID 176939627?
The canonical SMILES for CID 176939627 is CC.[B]C([B])([B])Nc1cc(C(=O)O)ccc1C1CC2(CCN1C([B])([B])c1c(OC)cc(C)c3[nH]ccc13)CC(F)(F)C2.
What is the InChIKey of CID 176939627?
The InChIKey is OBCSHPOLGUDQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26B5F2N3O3.C2H6/c1-14-9-20(40-2)21(17-5-7-35-22(14)17)26(28,29)37-8-6-24(12-25(33,34)13-24)11-19(37)16-4-3-15(23(38)39)10-18(16)36-27(30,31)32;1-2/h3-5,7,9-10,19,35-36H,6,8,11-13H2,1-2H3,(H,38,39);1-2H3.
What are the key properties of CID 176939627?
CID 176939627 has a molecular weight of 562.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176939627 is sourced from PubChem (CID 176939627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).