CID 158273288

C68H78BBrN5O11 — CID 158273288

IUPAC—
SMILESCC(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/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
InChIKeyCMAKDALZERQIGO-UHFFFAOYSA-N
MW1232.11 g/mol
LogP14.56
Rot. Bonds9

About CID 158273288

CID 158273288 (PubChem CID 158273288) has the molecular formula C68H78BBrN5O11 and a molecular weight of 1232.11 g/mol.

Molecular Properties

Compound NameCID 158273288
PubChem CID158273288
Molecular FormulaC68H78BBrN5O11
Molecular Weight1232.11 g/mol
Exact Mass1230.50
IUPAC Name—
SMILESCC(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/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
InChIKeyCMAKDALZERQIGO-UHFFFAOYSA-N
XLogP14.56
TPSA226.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.11
LogP ≤ 514.56
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158273288?
The IUPAC name of CID 158273288 (CID 158273288) is not available.
What is the SMILES notation for CID 158273288?
The canonical SMILES for CID 158273288 is 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 158273288?
The InChIKey is CMAKDALZERQIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H14BO4.C6H6BrN/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.
What are the key properties of CID 158273288?
CID 158273288 has a molecular weight of 1232.11 g/mol, XLogP of 14.56, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158273288 is sourced from PubChem (CID 158273288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).