CID 158618007

C111H144BrCl5N16O16S — CID 158618007

IUPAC—
SMILESC.C.CO.COC1CCC2(CC1)Cc1ccc(Br)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=S)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@@]21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@]21N=C(N)N(C)C1=O.NO
InChIInChI=1S/C18H21BrN2O3.3C18H22ClN3O2.C18H21ClN2O3.C18H21ClN2O2S.CH4O.2CH4.H3NO/c1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;3*1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)24)14-9-12(19)4-3-11(14)10-17(18)7-5-13(23-2)6-8-17;1-2;;;1-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3*3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21);3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3-4,9,13H,5-8,10H2,1-2H3,(H,20,24);2H,1H3;2*1H4;2H,1H2/t;2*13?,17?,18-;;;;;;;/m.10......./s1
InChIKeyHXQCFMWAJZPYFC-UDXLRFBCSA-N
MW2247.70 g/mol
LogP16.39
Rot. Bonds6

About CID 158618007

CID 158618007 (PubChem CID 158618007) has the molecular formula C111H144BrCl5N16O16S and a molecular weight of 2247.70 g/mol.

Molecular Properties

Compound NameCID 158618007
PubChem CID158618007
Molecular FormulaC111H144BrCl5N16O16S
Molecular Weight2247.70 g/mol
Exact Mass2242.83
IUPAC Name—
SMILESC.C.CO.COC1CCC2(CC1)Cc1ccc(Br)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=S)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@@]21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@]21N=C(N)N(C)C1=O.NO
InChIInChI=1S/C18H21BrN2O3.3C18H22ClN3O2.C18H21ClN2O3.C18H21ClN2O2S.CH4O.2CH4.H3NO/c1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;3*1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)24)14-9-12(19)4-3-11(14)10-17(18)7-5-13(23-2)6-8-17;1-2;;;1-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3*3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21);3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3-4,9,13H,5-8,10H2,1-2H3,(H,20,24);2H,1H3;2*1H4;2H,1H2/t;2*13?,17?,18-;;;;;;;/m.10......./s1
InChIKeyHXQCFMWAJZPYFC-UDXLRFBCSA-N
XLogP16.39
TPSA429.09 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.70
LogP ≤ 516.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158618007?
The IUPAC name of CID 158618007 (CID 158618007) is not available.
What is the SMILES notation for CID 158618007?
The canonical SMILES for CID 158618007 is C.C.CO.COC1CCC2(CC1)Cc1ccc(Br)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=O)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1C21NC(=S)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@@]21N=C(N)N(C)C1=O.COC1CCC2(CC1)Cc1ccc(Cl)cc1[C@]21N=C(N)N(C)C1=O.NO.
What is the InChIKey of CID 158618007?
The InChIKey is HXQCFMWAJZPYFC-UDXLRFBCSA-N. The full InChI is InChI=1S/C18H21BrN2O3.3C18H22ClN3O2.C18H21ClN2O3.C18H21ClN2O2S.CH4O.2CH4.H3NO/c1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;3*1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)23)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17;1-21-15(22)18(20-16(21)24)14-9-12(19)4-3-11(14)10-17(18)7-5-13(23-2)6-8-17;1-2;;;1-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3*3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21);3-4,9,13H,5-8,10H2,1-2H3,(H,20,23);3-4,9,13H,5-8,10H2,1-2H3,(H,20,24);2H,1H3;2*1H4;2H,1H2/t;2*13?,17?,18-;;;;;;;/m.10......./s1.
What are the key properties of CID 158618007?
CID 158618007 has a molecular weight of 2247.70 g/mol, XLogP of 16.39, 6 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158618007 is sourced from PubChem (CID 158618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).