CID 167565406

C52H63BBr3Cl7LiN18O2S — CID 167565406

IUPAC—
SMILESC.C.C.C.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.4CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;4*1H4;3H;/q;;;;;-1;;;;;;+1/i5*1D3;;;;;;;
InChIKeyXOVVBPPVKOOVEW-WPQUPYTESA-N
MW1524.99 g/mol
LogP14.61
Rot. Bonds11

About CID 167565406

CID 167565406 (PubChem CID 167565406) has the molecular formula C52H63BBr3Cl7LiN18O2S and a molecular weight of 1524.99 g/mol.

Molecular Properties

Compound NameCID 167565406
PubChem CID167565406
Molecular FormulaC52H63BBr3Cl7LiN18O2S
Molecular Weight1524.99 g/mol
Exact Mass1518.17
IUPAC Name—
SMILESC.C.C.C.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.4CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;4*1H4;3H;/q;;;;;-1;;;;;;+1/i5*1D3;;;;;;;
InChIKeyXOVVBPPVKOOVEW-WPQUPYTESA-N
XLogP14.61
TPSA219.82 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.99
LogP ≤ 514.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 167565406 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 167565406?
The IUPAC name of CID 167565406 (CID 167565406) is not available.
What is the SMILES notation for CID 167565406?
The canonical SMILES for CID 167565406 is C.C.C.C.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+].
What is the InChIKey of CID 167565406?
The InChIKey is XOVVBPPVKOOVEW-WPQUPYTESA-N. The full InChI is InChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.4CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;4*1H4;3H;/q;;;;;-1;;;;;;+1/i5*1D3;;;;;;;.
What are the key properties of CID 167565406?
CID 167565406 has a molecular weight of 1524.99 g/mol, XLogP of 14.61, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167565406 is sourced from PubChem (CID 167565406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).