CID 158683125

C68H79BBrN5O11+ — CID 158683125

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.C17H20NO3.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);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q;+1;;;
InChIKeyYPSGHUVBHMEGAH-UHFFFAOYSA-N
MW1233.12 g/mol
LogP14.45
Rot. Bonds9

About CID 158683125

CID 158683125 (PubChem CID 158683125) has the molecular formula C68H79BBrN5O11+ and a molecular weight of 1233.12 g/mol.

Molecular Properties

Compound NameCID 158683125
PubChem CID158683125
Molecular FormulaC68H79BBrN5O11+
Molecular Weight1233.12 g/mol
Exact Mass1231.50
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.C17H20NO3.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);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q;+1;;;
InChIKeyYPSGHUVBHMEGAH-UHFFFAOYSA-N
XLogP14.45
TPSA223.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.12
LogP ≤ 514.45
H-Bond Donors ≤ 53
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-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 158683125 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 158683125?
The IUPAC name of CID 158683125 (CID 158683125) is not available.
What is the SMILES notation for CID 158683125?
The canonical SMILES for CID 158683125 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 158683125?
The InChIKey is YPSGHUVBHMEGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C17H20NO3.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);5-11,20H,1-4H3;5-11H,1-4H3;4-7,14H,1-3H3;2-4H,1H3/q;+1;;;.
What are the key properties of CID 158683125?
CID 158683125 has a molecular weight of 1233.12 g/mol, XLogP of 14.45, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158683125 is sourced from PubChem (CID 158683125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).