CID 161248179

C91H101BCl2N18NaNiO7 — CID 161248179

About CID 161248179

CID 161248179 (PubChem CID 161248179) has the molecular formula C91H101BCl2N18NaNiO7 and a molecular weight of 1722.33 g/mol.

Molecular Properties

• Compound Name: CID 161248179
• PubChem CID: 161248179
• Molecular Formula: C91H101BCl2N18NaNiO7
• Molecular Weight: 1722.33 g/mol
• Exact Mass: 1719.68
• IUPAC Name: —
• SMILES: Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.NCCNCCN.Nc1cccc(C(O)(CCC2CC2)c2ccncc2)c1.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1.[H-].[Na+]
• InChI: InChI=1S/C29H27N5O2.C29H31N5O2.C17H20N2O.C12H9N3O2.C4H13N3.B.2ClH.Na.Ni.H/c1-20-17-27(34(33-20)26-8-4-6-24(19-26)30-2)28(35)32-25-7-3-5-23(18-25)29(36,14-11-21-9-10-21)22-12-15-31-16-13-22;1-20-16-27(34(33-20)26-7-2-4-22(17-26)19-30)28(35)32-25-6-3-5-24(18-25)29(36,13-10-21-8-9-21)23-11-14-31-15-12-23;18-16-3-1-2-15(12-16)17(20,9-6-13-4-5-13)14-7-10-19-11-8-14;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;;;;;;/h3-8,12-13,15-19,21,36H,9-11,14H2,1H3,(H,32,35);2-7,11-12,14-18,21,36H,8-10,13,19,30H2,1H3,(H,32,35);1-3,7-8,10-13,20H,4-6,9,18H2;2-6H,1H3,(H,16,17);7H,1-6H2;;2*1H;;;/q;;;;;;;;+1;+2;-1/p-2
• InChIKey: XUVZFFMAUXKSNW-UHFFFAOYSA-L
• XLogP: 11.96
• TPSA: 392.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.33
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161248179?

The IUPAC name of CID 161248179 (CID 161248179) is not available.

What is the SMILES notation for CID 161248179?

The canonical SMILES for CID 161248179 is Cc1cc(C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.NCCNCCN.Nc1cccc(C(O)(CCC2CC2)c2ccncc2)c1.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1.[H-].[Na+].

What is the InChIKey of CID 161248179?

The InChIKey is XUVZFFMAUXKSNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H27N5O2.C29H31N5O2.C17H20N2O.C12H9N3O2.C4H13N3.B.2ClH.Na.Ni.H/c1-20-17-27(34(33-20)26-8-4-6-24(19-26)30-2)28(35)32-25-7-3-5-23(18-25)29(36,14-11-21-9-10-21)22-12-15-31-16-13-22;1-20-16-27(34(33-20)26-7-2-4-22(17-26)19-30)28(35)32-25-6-3-5-24(18-25)29(36,13-10-21-8-9-21)23-11-14-31-15-12-23;18-16-3-1-2-15(12-16)17(20,9-6-13-4-5-13)14-7-10-19-11-8-14;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;;;;;;/h3-8,12-13,15-19,21,36H,9-11,14H2,1H3,(H,32,35);2-7,11-12,14-18,21,36H,8-10,13,19,30H2,1H3,(H,32,35);1-3,7-8,10-13,20H,4-6,9,18H2;2-6H,1H3,(H,16,17);7H,1-6H2;;2*1H;;;/q;;;;;;;;+1;+2;-1/p-2.

What are the key properties of CID 161248179?

CID 161248179 has a molecular weight of 1722.33 g/mol, XLogP of 11.96, 28 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161248179 is sourced from PubChem (CID 161248179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).