CID 161383753

C75H113B2Br4Cl3F6MgN23O6S — CID 161383753

IUPAC—
SMILESCCC(CC)Nc1cncc(C)n1.CCC(CC)Nc1cncc(Cl)n1.CCC(CC)Nc1nc(C)c(Br)nc1Br.CCC(CC)Nc1nc(C)c(Br)nc1N.CCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.CCC(N)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.Clc1cncc(Cl)n1.N.[B]=NS.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C18H20F3N5O2.C10H15Br2N3.C10H17BrN4.C10H17N3.C9H14ClN3.C8H8BF3O4.C5H13N.C4H2Cl2N2.CH3.BHNS.BrH.Mg.H3N/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21;2*1-4-7(5-2)14-10-9(12)15-8(11)6(3)13-10;1-4-9(5-2)13-10-7-11-6-8(3)12-10;1-3-7(4-2)12-9-6-11-5-8(10)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;;1-2-3;;;/h7-9,11H,5-6H2,1-4H3;7H,4-5H2,1-3H3,(H,13,14);7H,4-5H2,1-3H3,(H2,12,15)(H,13,14);6-7,9H,4-5H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);2-4,13-14H,1H3;5H,3-4,6H2,1-2H3;1-2H;1H3;3H;1H;;1H3/q;;;;;;;;-1;;;+2;/p-1
InChIKeyRERDOBVLFGJOPH-UHFFFAOYSA-M
MW2050.84 g/mol
LogP16.83
Rot. Bonds27

About CID 161383753

CID 161383753 (PubChem CID 161383753) has the molecular formula C75H113B2Br4Cl3F6MgN23O6S and a molecular weight of 2050.84 g/mol.

Molecular Properties

Compound NameCID 161383753
PubChem CID161383753
Molecular FormulaC75H113B2Br4Cl3F6MgN23O6S
Molecular Weight2050.84 g/mol
Exact Mass2044.47
IUPAC Name—
SMILESCCC(CC)Nc1cncc(C)n1.CCC(CC)Nc1cncc(Cl)n1.CCC(CC)Nc1nc(C)c(Br)nc1Br.CCC(CC)Nc1nc(C)c(Br)nc1N.CCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.CCC(N)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.Clc1cncc(Cl)n1.N.[B]=NS.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C18H20F3N5O2.C10H15Br2N3.C10H17BrN4.C10H17N3.C9H14ClN3.C8H8BF3O4.C5H13N.C4H2Cl2N2.CH3.BHNS.BrH.Mg.H3N/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21;2*1-4-7(5-2)14-10-9(12)15-8(11)6(3)13-10;1-4-9(5-2)13-10-7-11-6-8(3)12-10;1-3-7(4-2)12-9-6-11-5-8(10)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;;1-2-3;;;/h7-9,11H,5-6H2,1-4H3;7H,4-5H2,1-3H3,(H,13,14);7H,4-5H2,1-3H3,(H2,12,15)(H,13,14);6-7,9H,4-5H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);2-4,13-14H,1H3;5H,3-4,6H2,1-2H3;1-2H;1H3;3H;1H;;1H3/q;;;;;;;;-1;;;+2;/p-1
InChIKeyRERDOBVLFGJOPH-UHFFFAOYSA-M
XLogP16.83
TPSA410.29 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002050.84
LogP ≤ 516.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 161383753?
The IUPAC name of CID 161383753 (CID 161383753) is not available.
What is the SMILES notation for CID 161383753?
The canonical SMILES for CID 161383753 is CCC(CC)Nc1cncc(C)n1.CCC(CC)Nc1cncc(Cl)n1.CCC(CC)Nc1nc(C)c(Br)nc1Br.CCC(CC)Nc1nc(C)c(Br)nc1N.CCC(CC)n1nnc2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.CCC(N)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.Clc1cncc(Cl)n1.N.[B]=NS.[Br-].[CH3-].[Mg+2].
What is the InChIKey of CID 161383753?
The InChIKey is RERDOBVLFGJOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20F3N5O2.C10H15Br2N3.C10H17BrN4.C10H17N3.C9H14ClN3.C8H8BF3O4.C5H13N.C4H2Cl2N2.CH3.BHNS.BrH.Mg.H3N/c1-5-11(6-2)26-17-16(24-25-26)23-15(10(3)22-17)13-8-7-12(9-14(13)27-4)28-18(19,20)21;2*1-4-7(5-2)14-10-9(12)15-8(11)6(3)13-10;1-4-9(5-2)13-10-7-11-6-8(3)12-10;1-3-7(4-2)12-9-6-11-5-8(10)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;;1-2-3;;;/h7-9,11H,5-6H2,1-4H3;7H,4-5H2,1-3H3,(H,13,14);7H,4-5H2,1-3H3,(H2,12,15)(H,13,14);6-7,9H,4-5H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);2-4,13-14H,1H3;5H,3-4,6H2,1-2H3;1-2H;1H3;3H;1H;;1H3/q;;;;;;;;-1;;;+2;/p-1.
What are the key properties of CID 161383753?
CID 161383753 has a molecular weight of 2050.84 g/mol, XLogP of 16.83, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161383753 is sourced from PubChem (CID 161383753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).