CID 159767549

C69H82BBrN5O11 — CID 159767549

IUPAC—
SMILESC.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7;/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4
InChIKeyBYROYBWNIXNOMY-UHFFFAOYSA-N
MW1248.15 g/mol
LogP15.19
Rot. Bonds9

About CID 159767549

CID 159767549 (PubChem CID 159767549) has the molecular formula C69H82BBrN5O11 and a molecular weight of 1248.15 g/mol.

Molecular Properties

Compound NameCID 159767549
PubChem CID159767549
Molecular FormulaC69H82BBrN5O11
Molecular Weight1248.15 g/mol
Exact Mass1246.53
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7;/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4
InChIKeyBYROYBWNIXNOMY-UHFFFAOYSA-N
XLogP15.19
TPSA226.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.15
LogP ≤ 515.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 159767549 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159767549?
The IUPAC name of CID 159767549 (CID 159767549) is not available.
What is the SMILES notation for CID 159767549?
The canonical SMILES for CID 159767549 is C.CC(C)(C)OC(=O)c1cccc(O[B]O)c1.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br.
What is the InChIKey of CID 159767549?
The InChIKey is BYROYBWNIXNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H14BO4.C6H6BrN.CH4/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)15-10(13)8-5-4-6-9(7-8)16-12-14;1-5-3-2-4-8-6(5)7;/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3;1H4.
What are the key properties of CID 159767549?
CID 159767549 has a molecular weight of 1248.15 g/mol, XLogP of 15.19, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159767549 is sourced from PubChem (CID 159767549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).