CID 158353670

C50H42BCl4N12O8 — CID 158353670

IUPAC—
SMILESCC(=O)N1Cc2cccnc2Nc2cccc(O)c21.Nc1cccc(O)c1N.O=C(O)c1ccc(Cl)nc1Cl.O=C1Nc2c(O)cccc2Nc2nc(Cl)ccc21.Oc1cccc2c1NCc1ccc(Cl)nc1N2.[B]
InChIInChI=1S/C14H13N3O2.C12H8ClN3O2.C12H10ClN3O.C6H3Cl2NO2.C6H8N2O.B/c1-9(18)17-8-10-4-3-7-15-14(10)16-11-5-2-6-12(19)13(11)17;13-9-5-4-6-11(15-9)14-7-2-1-3-8(17)10(7)16-12(6)18;13-10-5-4-7-6-14-11-8(15-12(7)16-10)2-1-3-9(11)17;7-4-2-1-3(6(10)11)5(8)9-4;7-4-2-1-3-5(9)6(4)8;/h2-7,19H,8H2,1H3,(H,15,16);1-5,17H,(H,14,15)(H,16,18);1-5,14,17H,6H2,(H,15,16);1-2H,(H,10,11);1-3,9H,7-8H2;
InChIKeyMYHYKODPOKOWQU-UHFFFAOYSA-N
MW1091.59 g/mol
LogP10.52
Rot. Bonds1

About CID 158353670

CID 158353670 (PubChem CID 158353670) has the molecular formula C50H42BCl4N12O8 and a molecular weight of 1091.59 g/mol.

Molecular Properties

Compound NameCID 158353670
PubChem CID158353670
Molecular FormulaC50H42BCl4N12O8
Molecular Weight1091.59 g/mol
Exact Mass1089.21
IUPAC Name—
SMILESCC(=O)N1Cc2cccnc2Nc2cccc(O)c21.Nc1cccc(O)c1N.O=C(O)c1ccc(Cl)nc1Cl.O=C1Nc2c(O)cccc2Nc2nc(Cl)ccc21.Oc1cccc2c1NCc1ccc(Cl)nc1N2.[B]
InChIInChI=1S/C14H13N3O2.C12H8ClN3O2.C12H10ClN3O.C6H3Cl2NO2.C6H8N2O.B/c1-9(18)17-8-10-4-3-7-15-14(10)16-11-5-2-6-12(19)13(11)17;13-9-5-4-6-11(15-9)14-7-2-1-3-8(17)10(7)16-12(6)18;13-10-5-4-7-6-14-11-8(15-12(7)16-10)2-1-3-9(11)17;7-4-2-1-3(6(10)11)5(8)9-4;7-4-2-1-3-5(9)6(4)8;/h2-7,19H,8H2,1H3,(H,15,16);1-5,17H,(H,14,15)(H,16,18);1-5,14,17H,6H2,(H,15,16);1-2H,(H,10,11);1-3,9H,7-8H2;
InChIKeyMYHYKODPOKOWQU-UHFFFAOYSA-N
XLogP10.52
TPSA319.35 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.59
LogP ≤ 510.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158353670 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 158353670?
The IUPAC name of CID 158353670 (CID 158353670) is not available.
What is the SMILES notation for CID 158353670?
The canonical SMILES for CID 158353670 is CC(=O)N1Cc2cccnc2Nc2cccc(O)c21.Nc1cccc(O)c1N.O=C(O)c1ccc(Cl)nc1Cl.O=C1Nc2c(O)cccc2Nc2nc(Cl)ccc21.Oc1cccc2c1NCc1ccc(Cl)nc1N2.[B].
What is the InChIKey of CID 158353670?
The InChIKey is MYHYKODPOKOWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2.C12H8ClN3O2.C12H10ClN3O.C6H3Cl2NO2.C6H8N2O.B/c1-9(18)17-8-10-4-3-7-15-14(10)16-11-5-2-6-12(19)13(11)17;13-9-5-4-6-11(15-9)14-7-2-1-3-8(17)10(7)16-12(6)18;13-10-5-4-7-6-14-11-8(15-12(7)16-10)2-1-3-9(11)17;7-4-2-1-3(6(10)11)5(8)9-4;7-4-2-1-3-5(9)6(4)8;/h2-7,19H,8H2,1H3,(H,15,16);1-5,17H,(H,14,15)(H,16,18);1-5,14,17H,6H2,(H,15,16);1-2H,(H,10,11);1-3,9H,7-8H2;.
What are the key properties of CID 158353670?
CID 158353670 has a molecular weight of 1091.59 g/mol, XLogP of 10.52, 1 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158353670 is sourced from PubChem (CID 158353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).