CID 159587696

C121H130BCl5F4N26NaNiO6S — CID 159587696

IUPAC—
SMILESC.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cl[Ni]Cl.N.NCCNCCN.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(Cl)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1.[H-].[Na+]
InChIInChI=1S/C29H25ClFN5O.C29H27FN6O.C29H31FN6O.C29H26FN5O2.C4H13N3.CH4.B.Cl2OS.2ClH.H3N.Na.Ni.H/c1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)31)29(30,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)30)29(31,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-15-26(36(35-19)23-6-4-5-21(16-23)18-31)28(37)34-25-17-22(10-11-24(25)30)29(32,13-12-20-8-9-20)27-7-2-3-14-33-27;1-19-16-26(35(34-19)23-7-5-6-22(18-23)31-2)28(36)33-25-17-21(11-12-24(25)30)29(37,14-13-20-9-10-20)27-8-3-4-15-32-27;5-1-3-7-4-2-6;;;1-4(2)3;;;;;;/h3-8,11-12,15-18,20H,9-10,13-14H2,1H3,(H,34,37);3-8,11-12,15-18,20H,9-10,13-14,31H2,1H3,(H,34,37);2-7,10-11,14-17,20H,8-9,12-13,18,31-32H2,1H3,(H,34,37);3-8,11-12,15-18,20,37H,9-10,13-14H2,1H3,(H,33,36);7H,1-6H2;1H4;;;2*1H;1H3;;;/q;;;;;;;;;;;+1;+2;-1/p-2
InChIKeyVMYIGGUJJPGEEG-UHFFFAOYSA-L
MW2422.37 g/mol
LogP22.31
Rot. Bonds37

About CID 159587696

CID 159587696 (PubChem CID 159587696) has the molecular formula C121H130BCl5F4N26NaNiO6S and a molecular weight of 2422.37 g/mol.

Molecular Properties

Compound NameCID 159587696
PubChem CID159587696
Molecular FormulaC121H130BCl5F4N26NaNiO6S
Molecular Weight2422.37 g/mol
Exact Mass2417.81
IUPAC Name—
SMILESC.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cl[Ni]Cl.N.NCCNCCN.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(Cl)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1.[H-].[Na+]
InChIInChI=1S/C29H25ClFN5O.C29H27FN6O.C29H31FN6O.C29H26FN5O2.C4H13N3.CH4.B.Cl2OS.2ClH.H3N.Na.Ni.H/c1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)31)29(30,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)30)29(31,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-15-26(36(35-19)23-6-4-5-21(16-23)18-31)28(37)34-25-17-22(10-11-24(25)30)29(32,13-12-20-8-9-20)27-7-2-3-14-33-27;1-19-16-26(35(34-19)23-7-5-6-22(18-23)31-2)28(36)33-25-17-21(11-12-24(25)30)29(37,14-13-20-9-10-20)27-8-3-4-15-32-27;5-1-3-7-4-2-6;;;1-4(2)3;;;;;;/h3-8,11-12,15-18,20H,9-10,13-14H2,1H3,(H,34,37);3-8,11-12,15-18,20H,9-10,13-14,31H2,1H3,(H,34,37);2-7,10-11,14-17,20H,8-9,12-13,18,31-32H2,1H3,(H,34,37);3-8,11-12,15-18,20,37H,9-10,13-14H2,1H3,(H,33,36);7H,1-6H2;1H4;;;2*1H;1H3;;;/q;;;;;;;;;;;+1;+2;-1/p-2
InChIKeyVMYIGGUJJPGEEG-UHFFFAOYSA-L
XLogP22.31
TPSA466.75 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002422.37
LogP ≤ 522.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159587696?
The IUPAC name of CID 159587696 (CID 159587696) is not available.
What is the SMILES notation for CID 159587696?
The canonical SMILES for CID 159587696 is C.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cl[Ni]Cl.N.NCCNCCN.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(Cl)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1.[H-].[Na+].
What is the InChIKey of CID 159587696?
The InChIKey is VMYIGGUJJPGEEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H25ClFN5O.C29H27FN6O.C29H31FN6O.C29H26FN5O2.C4H13N3.CH4.B.Cl2OS.2ClH.H3N.Na.Ni.H/c1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)31)29(30,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-16-26(36(35-19)23-7-5-6-22(18-23)32-2)28(37)34-25-17-21(11-12-24(25)30)29(31,14-13-20-9-10-20)27-8-3-4-15-33-27;1-19-15-26(36(35-19)23-6-4-5-21(16-23)18-31)28(37)34-25-17-22(10-11-24(25)30)29(32,13-12-20-8-9-20)27-7-2-3-14-33-27;1-19-16-26(35(34-19)23-7-5-6-22(18-23)31-2)28(36)33-25-17-21(11-12-24(25)30)29(37,14-13-20-9-10-20)27-8-3-4-15-32-27;5-1-3-7-4-2-6;;;1-4(2)3;;;;;;/h3-8,11-12,15-18,20H,9-10,13-14H2,1H3,(H,34,37);3-8,11-12,15-18,20H,9-10,13-14,31H2,1H3,(H,34,37);2-7,10-11,14-17,20H,8-9,12-13,18,31-32H2,1H3,(H,34,37);3-8,11-12,15-18,20,37H,9-10,13-14H2,1H3,(H,33,36);7H,1-6H2;1H4;;;2*1H;1H3;;;/q;;;;;;;;;;;+1;+2;-1/p-2.
What are the key properties of CID 159587696?
CID 159587696 has a molecular weight of 2422.37 g/mol, XLogP of 22.31, 37 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159587696 is sourced from PubChem (CID 159587696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).